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

C33H38N2O3 — CID 123603414

IUPAC4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCN(CCc1ccccn1)C(=O)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C33H38N2O3/c1-33-20-28(21-6-8-22(9-7-21)32(38)35(2)18-16-24-5-3-4-17-34-24)31-26-13-11-25(36)19-23(26)10-12-27(31)29(33)14-15-30(33)37/h3-9,17,19,27-30,37H,10-16,18,20H2,1-2H3
InChIKeySKMWTPPOKWYRMI-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.66
Rot. Bonds5

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

4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 123603414) has the molecular formula C33H38N2O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID123603414
Molecular FormulaC33H38N2O3
Molecular Weight510.68 g/mol
Exact Mass510.29
IUPAC Name4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
SMILESCN(CCc1ccccn1)C(=O)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C33H38N2O3/c1-33-20-28(21-6-8-22(9-7-21)32(38)35(2)18-16-24-5-3-4-17-34-24)31-26-13-11-25(36)19-23(26)10-12-27(31)29(33)14-15-30(33)37/h3-9,17,19,27-30,37H,10-16,18,20H2,1-2H3
InChIKeySKMWTPPOKWYRMI-UHFFFAOYSA-N
XLogP5.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
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
methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate
CID 123668371
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;ethynylbenzene
CID 145342668
11-[4-[ethyl(propan-2-yl)amino]phenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342552
11-[4-(dimethylamino)-3-fluorophenyl]-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145342510
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
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;3,3-dimethylbut-1-yne
CID 145342646
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
ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate
CID 118312344
11-[3,5-dichloro-4-(dimethylamino)phenyl]-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 145342754
3,3-difluoroprop-1-yne;fluoromethane;17-hydroxy-11-[2-(2-methoxyethoxy)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 164603892

Frequently Asked Questions

What is the IUPAC name of 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide (CID 123603414) is 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is CN(CCc1ccccn1)C(=O)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is SKMWTPPOKWYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O3/c1-33-20-28(21-6-8-22(9-7-21)32(38)35(2)18-16-24-5-3-4-17-34-24)31-26-13-11-25(36)19-23(26)10-12-27(31)29(33)14-15-30(33)37/h3-9,17,19,27-30,37H,10-16,18,20H2,1-2H3.
What are the key properties of 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide?
4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 510.68 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)-N-methyl-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 123603414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).