3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide

C31H35ClN2O4 — CID 156790125

IUPAC3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
SMILESC[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)Nc1cc3c([nH]c1=O)CCCC3)/C(=C/O)C2=O
InChIInChI=1S/C31H35ClN2O4/c1-31-13-12-21-20-9-7-19(32)14-17(20)6-8-22(21)28(31)23(24(16-35)29(31)37)10-11-27(36)33-26-15-18-4-2-3-5-25(18)34-30(26)38/h7,9,14-16,21-23,28,35H,2-6,8,10-13H2,1H3,(H,33,36)(H,34,38)/b24-16-/t21?,22?,23?,28?,31-/m0/s1
InChIKeyFVOMTADWIUTEOZ-DDLQJOQZSA-N
MW535.08 g/mol
LogP6.03
Rot. Bonds4

About 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide

3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide (PubChem CID 156790125) has the molecular formula C31H35ClN2O4 and a molecular weight of 535.08 g/mol. Its IUPAC name is 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide.

Molecular Properties

Compound Name3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
PubChem CID156790125
Molecular FormulaC31H35ClN2O4
Molecular Weight535.08 g/mol
Exact Mass534.23
IUPAC Name3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
SMILESC[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)Nc1cc3c([nH]c1=O)CCCC3)/C(=C/O)C2=O
InChIInChI=1S/C31H35ClN2O4/c1-31-13-12-21-20-9-7-19(32)14-17(20)6-8-22(21)28(31)23(24(16-35)29(31)37)10-11-27(36)33-26-15-18-4-2-3-5-25(18)34-30(26)38/h7,9,14-16,21-23,28,35H,2-6,8,10-13H2,1H3,(H,33,36)(H,34,38)/b24-16-/t21?,22?,23?,28?,31-/m0/s1
InChIKeyFVOMTADWIUTEOZ-DDLQJOQZSA-N
XLogP6.03
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.08
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
The IUPAC name of 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide (CID 156790125) is 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide.
What is the SMILES notation for 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
The canonical SMILES for 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide is C[C@]12CCC3c4ccc(Cl)cc4CCC3C1C(CCC(=O)Nc1cc3c([nH]c1=O)CCCC3)/C(=C/O)C2=O.
What is the InChIKey of 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
The InChIKey is FVOMTADWIUTEOZ-DDLQJOQZSA-N. The full InChI is InChI=1S/C31H35ClN2O4/c1-31-13-12-21-20-9-7-19(32)14-17(20)6-8-22(21)28(31)23(24(16-35)29(31)37)10-11-27(36)33-26-15-18-4-2-3-5-25(18)34-30(26)38/h7,9,14-16,21-23,28,35H,2-6,8,10-13H2,1H3,(H,33,36)(H,34,38)/b24-16-/t21?,22?,23?,28?,31-/m0/s1.
What are the key properties of 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide?
3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide has a molecular weight of 535.08 g/mol, XLogP of 6.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide is sourced from PubChem (CID 156790125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).