KLS-13019

Synopsis, Chemistry

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2 Drug(s) in Development

2 Drug(s) in Development

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Also known as: Chembl3809216, Schembl16903728, Dtxsid301336530

Molecular Formula

C₂₂H₂₉NO₃

Molecular Weight

355.5 g/mol

InChI Key

VWVIOABMCXYUAS-RBUKOAKNSA-N

1 2D Structure

KLS-13019

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3-[[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]methyl]azetidin-1-yl]ethanone

2.1.2 InChI

InChI=1S/C22H29NO3/c1-13(2)18-6-5-14(3)7-19(18)22-20(25)9-16(10-21(22)26)8-17-11-23(12-17)15(4)24/h7,9-10,17-19,25-26H,1,5-6,8,11-12H2,2-4H3/t18-,19+/m0/s1

2.1.3 InChI Key

VWVIOABMCXYUAS-RBUKOAKNSA-N

2.1.4 Canonical SMILES

CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2O)CC3CN(C3)C(=O)C)O

2.1.5 Isomeric SMILES

CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2O)CC3CN(C3)C(=O)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Chembl3809216

2. Schembl16903728

3. Dtxsid301336530

2.3 Create Date

2015-07-27

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₉NO₃
Molecular Weight	355.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	355.21474379 g/mol
Monoisotopic Mass	355.21474379 g/mol
Topological Polar Surface Area	60.8 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	566
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1