N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide

C38H40N2O3 — CID 123171694

IUPACN-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide
SMILESCC12CC(c3ccc(C(=O)Nc4ccc(CNc5ccccc5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
InChIInChI=1S/C38H40N2O3/c1-38-22-33(36-31-18-16-30(41)21-27(31)13-17-32(36)34(38)19-20-35(38)42)25-9-11-26(12-10-25)37(43)40-29-14-7-24(8-15-29)23-39-28-5-3-2-4-6-28/h2-12,14-15,21,32-35,39,42H,13,16-20,22-23H2,1H3,(H,40,43)
InChIKeyBIZLMQQVYAXVHY-UHFFFAOYSA-N
MW572.75 g/mol
LogP7.81
Rot. Bonds6

About N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide

N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide (PubChem CID 123171694) has the molecular formula C38H40N2O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide.

Molecular Properties

Compound NameN-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide
PubChem CID123171694
Molecular FormulaC38H40N2O3
Molecular Weight572.75 g/mol
Exact Mass572.30
IUPAC NameN-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide
SMILESCC12CC(c3ccc(C(=O)Nc4ccc(CNc5ccccc5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
InChIInChI=1S/C38H40N2O3/c1-38-22-33(36-31-18-16-30(41)21-27(31)13-17-32(36)34(38)19-20-35(38)42)25-9-11-26(12-10-25)37(43)40-29-14-7-24(8-15-29)23-39-28-5-3-2-4-6-28/h2-12,14-15,21,32-35,39,42H,13,16-20,22-23H2,1H3,(H,40,43)
InChIKeyBIZLMQQVYAXVHY-UHFFFAOYSA-N
XLogP7.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide with MolForge

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Related Compounds

11-(4-tert-butylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342489
(8S,11R,13S,14S)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 46783213
(8S,13S,14R,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 54073976
17-hydroxy-13-methyl-11-[4-(methylamino)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145078787
N-(4-carbamoylphenyl)-4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzamide
CID 53345915
17-hydroxy-11-[3-(1-hydroxyethyl)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342784
3-[[4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoyl]amino]benzoic acid
CID 88918083
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane;prop-1-yne
CID 145342814
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-[2-(4-hydroxybut-2-ynoxy)acetyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91231226
11-[4-(dimethylamino)-3,5-difluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;3,3-dimethylbut-1-yne
CID 145342557
13,17-dihydroxy-11-(4-methylphenyl)-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;ethane
CID 165146160
11-[4-(dimethylamino)-3-fluoro-5-methylphenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one;prop-1-yne
CID 145342789

Frequently Asked Questions

What is the IUPAC name of N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide?
The IUPAC name of N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide (CID 123171694) is N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide.
What is the SMILES notation for N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide?
The canonical SMILES for N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide is CC12CC(c3ccc(C(=O)Nc4ccc(CNc5ccccc5)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O.
What is the InChIKey of N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide?
The InChIKey is BIZLMQQVYAXVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O3/c1-38-22-33(36-31-18-16-30(41)21-27(31)13-17-32(36)34(38)19-20-35(38)42)25-9-11-26(12-10-25)37(43)40-29-14-7-24(8-15-29)23-39-28-5-3-2-4-6-28/h2-12,14-15,21,32-35,39,42H,13,16-20,22-23H2,1H3,(H,40,43).
What are the key properties of N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide?
N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide has a molecular weight of 572.75 g/mol, XLogP of 7.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(anilinomethyl)phenyl]-4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzamide is sourced from PubChem (CID 123171694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).