(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one

C24H30N2O — CID 46203653

IUPAC(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
SMILESCc1ccncc1C1=CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H30N2O/c1-15-8-11-25-13-17(15)19-4-5-20-18-14-26-22-12-16(27)6-9-24(22,3)21(18)7-10-23(19,20)2/h4,8,11-13,18,20-21,26H,5-7,9-10,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1
InChIKeyABOOPOZGFAHHOW-KXYIPDGISA-N
MW362.52 g/mol
LogP4.68
Rot. Bonds1

About (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one

(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one (PubChem CID 46203653) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
PubChem CID46203653
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
SMILESCc1ccncc1C1=CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H30N2O/c1-15-8-11-25-13-17(15)19-4-5-20-18-14-26-22-12-16(27)6-9-24(22,3)21(18)7-10-23(19,20)2/h4,8,11-13,18,20-21,26H,5-7,9-10,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1
InChIKeyABOOPOZGFAHHOW-KXYIPDGISA-N
XLogP4.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one with MolForge

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Related Compounds

(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
(3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205598
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,6,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one
CID 91145732
(3aS,3bS,9aR,9bS,11aS)-6-cyclopropyl-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46202699
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640725
(3aS,9aR,9bS,11aS)-9a,11a-dimethyl-1-pyridin-3-yl-3,3a,3b,4,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 46205268
(3aS,3bS,9aR,9bR,11aS)-N,9a,11a-trimethyl-7-oxo-N-(2-phenylethyl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67790440
(9aR,11aS)-N-(4-benzoylphenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 176941740
(3aS,3bS,9aR,9bS,11aS)-1-(4-chloro-3-pyridinyl)-6-cyclopropyl-9a,11a-dimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46202698
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640367
N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 85110571
(2R,10S,11S,15S)-14-(4-chloro-3-pyridinyl)-2,15-dimethyl-6-azatetracyclo[8.7.0.02,6.011,15]heptadec-13-en-7-one
CID 53312258

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The IUPAC name of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one (CID 46203653) is (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one.
What is the SMILES notation for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The canonical SMILES for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one is Cc1ccncc1C1=CC[C@H]2[C@@H]3CNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
The InChIKey is ABOOPOZGFAHHOW-KXYIPDGISA-N. The full InChI is InChI=1S/C24H30N2O/c1-15-8-11-25-13-17(15)19-4-5-20-18-14-26-22-12-16(27)6-9-24(22,3)21(18)7-10-23(19,20)2/h4,8,11-13,18,20-21,26H,5-7,9-10,14H2,1-3H3/t18-,20-,21-,23+,24+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one?
(3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one has a molecular weight of 362.52 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-methyl-3-pyridinyl)-3,3a,3b,4,5,8,9,9b,10,11-decahydrocyclopenta[i]phenanthridin-7-one is sourced from PubChem (CID 46203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).