13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C31H41NO2 — CID 142960135

IUPAC13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCCC1C1CCC3=CC(=O)CCC3=C1C(c1ccc(OCCN3CCCCC3)cc1)C2
InChIInChI=1S/C31H41NO2/c1-31-15-5-6-29(31)27-13-9-23-20-24(33)10-14-26(23)30(27)28(21-31)22-7-11-25(12-8-22)34-19-18-32-16-3-2-4-17-32/h7-8,11-12,20,27-29H,2-6,9-10,13-19,21H2,1H3
InChIKeyJORJYBUQFKDZIM-UHFFFAOYSA-N
MW459.67 g/mol
LogP6.84
Rot. Bonds5

About 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 142960135) has the molecular formula C31H41NO2 and a molecular weight of 459.67 g/mol. Its IUPAC name is 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID142960135
Molecular FormulaC31H41NO2
Molecular Weight459.67 g/mol
Exact Mass459.31
IUPAC Name13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC12CCCC1C1CCC3=CC(=O)CCC3=C1C(c1ccc(OCCN3CCCCC3)cc1)C2
InChIInChI=1S/C31H41NO2/c1-31-15-5-6-29(31)27-13-9-23-20-24(33)10-14-26(23)30(27)28(21-31)22-7-11-25(12-8-22)34-19-18-32-16-3-2-4-17-32/h7-8,11-12,20,27-29H,2-6,9-10,13-19,21H2,1H3
InChIKeyJORJYBUQFKDZIM-UHFFFAOYSA-N
XLogP6.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(11S,17R)-17-fluoro-13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11306103
(8S,11R,14S,17R)-17-methoxy-17-(methoxymethyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67625523
4-[(8S,11R,13S,14S)-17-hydroxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzoic acid
CID 23650949
(8S,11R,13S,14S,17S)-11-(4-methoxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one
CID 57258456
(8S,11R,13S,14S,17R)-17-hydroxy-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-11-[4-(piperidine-1-carbonyl)phenyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 89438216
11-(4-cyclohexylphenyl)-17-hydroxy-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 155181559
(8S,11R,13S,14S,17R)-17-hydroxy-17-[(E)-3-hydroxyprop-1-enyl]-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 70359025
(11R,13S,17R)-17-acetyl-17-(3-hydroxypropyl)-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 10073067
[(E)-[4-[(5R,6aS,7S)-7-methoxy-7-(methoxymethyl)-6a-methyl-2-oxo-4,5,6,8,9,10,10a,10b,11,12-decahydro-3H-chrysen-5-yl]phenyl]methylideneamino] methyl carbonate
CID 16750509
17-but-3-enoxy-11-[4-(dimethylamino)phenyl]-13-methyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 143887786
(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,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-13-methyl-17-prop-2-enyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18649218

Frequently Asked Questions

What is the IUPAC name of 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 142960135) is 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC12CCCC1C1CCC3=CC(=O)CCC3=C1C(c1ccc(OCCN3CCCCC3)cc1)C2.
What is the InChIKey of 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JORJYBUQFKDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO2/c1-31-15-5-6-29(31)27-13-9-23-20-24(33)10-14-26(23)30(27)28(21-31)22-7-11-25(12-8-22)34-19-18-32-16-3-2-4-17-32/h7-8,11-12,20,27-29H,2-6,9-10,13-19,21H2,1H3.
What are the key properties of 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 459.67 g/mol, XLogP of 6.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11-[4-(2-piperidin-1-ylethoxy)phenyl]-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 142960135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).