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CAS 146447-26-9
PharmaCompass
CAS 146447-26-9
Also known as: N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide maleic acid, Ctk8b4372, Dtxsid70694056, N-[4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide maleic acid, Act06269, Anw-44861
Molecular Formula
C27H29N3O7
Molecular Weight
507.543  g/mol
InChI Key
CKMFWYSSYXTDBF-UHFFFAOYSA-N

1 2D Structure

CAS 146447-26-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
but-2-enedioic acid;2-[4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione
2.1.2 InChI
InChI=1S/C23H25N3O3.C4H4O4/c27-22-19-8-2-3-9-20(19)23(28)26(22)14-6-7-15-29-21-16-18(10-11-24-21)17-25-12-4-1-5-13-25;5-3(6)1-2-4(7)8/h2-3,6-11,16H,1,4-5,12-15,17H2;1-2H,(H,5,6)(H,7,8)
2.1.3 InChI Key
CKMFWYSSYXTDBF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CCN(CC1)CC2=CC(=NC=C2)OCC=CCN3C(=O)C4=CC=CC=C4C3=O.C(=CC(=O)O)C(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. N-{4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide Maleic Acid

2. Ctk8b4372

3. Dtxsid70694056

4. N-[4-[4-(piperidinomethyl)pyridyl-2-oxy]-cis-2-butene}phthalimide Maleic Acid

5. Act06269

6. Anw-44861

7. Akos030241542

8. Vz36487

9. He006067

10. Ft-0643392

11. A808508

12. 2-(4-{[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxy}but-2-en-1-yl)isoindole-1,3-dione; Butenedioic Acid

13. But-2-enedioic Acid--2-[4-({4-[(piperidin-1-yl)methyl]pyridin-2-yl}oxy)but-2-en-1-yl]-1h-isoindole-1,3(2h)-dione (1/1)

14. But-2-enedioic Acid; 2-[4-[[4-(1-piperidinylmethyl)-2-pyridinyl]oxy]but-2-enyl]isoindole-1,3-dione

15. But-2-enedioic Acid; 2-[4-[4-(piperidin-1-ylmethyl)pyridin-2-yl]oxybut-2-enyl]isoindole-1,3-dione

2.3 Create Date
2011-10-30
3 Chemical and Physical Properties
Molecular Weight 507.543 g/mol
Molecular Formula C27H29N3O7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass507.201 g/mol
Monoisotopic Mass507.201 g/mol
Topological Polar Surface Area137 A^2
Heavy Atom Count37
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count2
Covalently Bonded Unit Count2
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