17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one

C24H28N2O — CID 77405515

IUPAC17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(CCC4=CC(=O)CCC43C)C1=CC=C2c1cncc(N)c1
InChIInChI=1S/C24H28N2O/c1-23-9-7-18(27)12-16(23)3-4-19-21-6-5-20(15-11-17(25)14-26-13-15)24(21,2)10-8-22(19)23/h5-6,11-14,19,22H,3-4,7-10,25H2,1-2H3
InChIKeyWUUMBUBAKIYLDO-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.11
Rot. Bonds1

About 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one

17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 77405515) has the molecular formula C24H28N2O and a molecular weight of 360.50 g/mol. Its IUPAC name is 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID77405515
Molecular FormulaC24H28N2O
Molecular Weight360.50 g/mol
Exact Mass360.22
IUPAC Name17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC12CCC3C(CCC4=CC(=O)CCC43C)C1=CC=C2c1cncc(N)c1
InChIInChI=1S/C24H28N2O/c1-23-9-7-18(27)12-16(23)3-4-19-21-6-5-20(15-11-17(25)14-26-13-15)24(21,2)10-8-22(19)23/h5-6,11-14,19,22H,3-4,7-10,25H2,1-2H3
InChIKeyWUUMBUBAKIYLDO-UHFFFAOYSA-N
XLogP5.11
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10R,13S)-17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,13S)-17-(5-chloro-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 157260383
6,10,13-trimethyl-17-pyridin-3-yl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one
CID 77405614
10,13-dimethyl-17-pyridin-3-yl-6,7,8,9,11,12-hexahydrocyclopenta[a]phenanthren-3-one
CID 77405765
(8R,9S,10R,13R)-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 7158347
(8R,9S,10R,13R)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 10758610
(3bR,10aR,10bS,12aS)-1-imidazol-1-yl-8,10a,12a-trimethyl-3b,4,5,9,10,10b,11,12-octahydroindeno[4,5-i][3]benzazepin-7-one
CID 57384142
2-[(8R,9S,10R,13R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]prop-2-enal
CID 154391446
(3aS,3bS,9aR,9bS,11aS)-1-(5-methoxy-3-pyridinyl)-9a,11a-dimethyl-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 46203343
(7S,11R)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene-6,14-dione
CID 143801849
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562
(8R,9S,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 12502771
(1S,7aS)-7a-methyl-1-propan-2-yl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 101484250

Frequently Asked Questions

What is the IUPAC name of 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one (CID 77405515) is 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one is CC12CCC3C(CCC4=CC(=O)CCC43C)C1=CC=C2c1cncc(N)c1.
What is the InChIKey of 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WUUMBUBAKIYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O/c1-23-9-7-18(27)12-16(23)3-4-19-21-6-5-20(15-11-17(25)14-26-13-15)24(21,2)10-8-22(19)23/h5-6,11-14,19,22H,3-4,7-10,25H2,1-2H3.
What are the key properties of 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one?
17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 360.50 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-amino-3-pyridinyl)-10,13-dimethyl-1,2,6,7,8,9,11,12-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 77405515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).