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CAS 137590-32-0
PharmaCompass
CAS 137590-32-0
Also known as: (r)-quinolin-4-yl((1s,2s,4s,5r)-5-vinylquinuclidin-2-yl)methanol 2-(((r)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetic acid(1:1), 137590-32-0, Akos015999139, Ak-33197, [(1r)-2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetic acid; cinchonidine
Molecular Formula
C38H51N2O7P
Molecular Weight
678.807  g/mol
InChI Key
AMCLPZVIVCCLMU-ZBTQCTNHSA-N

1 2D Structure

CAS 137590-32-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-[[(1R)-2-methyl-1-propanoyloxypropoxy]-(4-phenylbutyl)phosphoryl]acetic acid
2.1.2 InChI
InChI=1S/C19H22N2O.C19H29O6P/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-4-18(22)24-19(15(2)3)25-26(23,14-17(20)21)13-9-8-12-16-10-6-5-7-11-16/h2-7,9,13-14,18-19,22H,1,8,10-12H2;5-7,10-11,15,19H,4,8-9,12-14H2,1-3H3,(H,20,21)/t13-,14-,18-,19+;19-,26?/m01/s1
2.1.3 InChI Key
AMCLPZVIVCCLMU-ZBTQCTNHSA-N
2.1.4 Canonical SMILES
CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O.C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
2.1.5 Isomeric SMILES
CCC(=O)O[C@@H](C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)O.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (r)-quinolin-4-yl((1s,2s,4s,5r)-5-vinylquinuclidin-2-yl)methanol 2-(((r)-2-methyl-1-(propionyloxy)propoxy)(4-phenylbutyl)phosphoryl)acetic Acid(1:1)

2. 137590-32-0

3. Akos015999139

4. Ak-33197

5. [(1r)-2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetic Acid; Cinchonidine

2.3 Create Date
2013-05-31
3 Chemical and Physical Properties
Molecular Weight 678.807 g/mol
Molecular Formula C38H51N2O7P
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass678.343 g/mol
Monoisotopic Mass678.343 g/mol
Topological Polar Surface Area126 A^2
Heavy Atom Count48
Formal Charge0
Complexity897
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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