N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide

C29H34ClNO3 — CID 72627310

IUPACN-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCC(=O)NCc3ccc(Cl)cc3)C12
InChIInChI=1S/C29H34ClNO3/c1-29-14-13-24-23-11-9-22(34-2)15-19(23)5-10-25(24)28(29)20(16-26(29)32)6-12-27(33)31-17-18-3-7-21(30)8-4-18/h3-4,7-9,11,15,20,24-25,28H,5-6,10,12-14,16-17H2,1-2H3,(H,31,33)
InChIKeyCPZFCEFADMOJCG-UHFFFAOYSA-N
MW480.05 g/mol
LogP6.10
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide

N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide (PubChem CID 72627310) has the molecular formula C29H34ClNO3 and a molecular weight of 480.05 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide
PubChem CID72627310
Molecular FormulaC29H34ClNO3
Molecular Weight480.05 g/mol
Exact Mass479.22
IUPAC NameN-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide
SMILESCOc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCC(=O)NCc3ccc(Cl)cc3)C12
InChIInChI=1S/C29H34ClNO3/c1-29-14-13-24-23-11-9-22(34-2)15-19(23)5-10-25(24)28(29)20(16-26(29)32)6-12-27(33)31-17-18-3-7-21(30)8-4-18/h3-4,7-9,11,15,20,24-25,28H,5-6,10,12-14,16-17H2,1-2H3,(H,31,33)
InChIKeyCPZFCEFADMOJCG-UHFFFAOYSA-N
XLogP6.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.05
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide (CID 72627310) is N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide is COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCC(=O)NCc3ccc(Cl)cc3)C12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide?
The InChIKey is CPZFCEFADMOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO3/c1-29-14-13-24-23-11-9-22(34-2)15-19(23)5-10-25(24)28(29)20(16-26(29)32)6-12-27(33)31-17-18-3-7-21(30)8-4-18/h3-4,7-9,11,15,20,24-25,28H,5-6,10,12-14,16-17H2,1-2H3,(H,31,33).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide?
N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide has a molecular weight of 480.05 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)propanamide is sourced from PubChem (CID 72627310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).