(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

C25H32N2O — CID 46205598

IUPAC(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
SMILESCc1ccncc1C1=CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H32N2O/c1-16-11-14-26-15-18(16)20-7-6-19-17-5-8-22-25(3,13-10-23(28)27(22)4)21(17)9-12-24(19,20)2/h7-8,11,14-15,17,19,21H,5-6,9-10,12-13H2,1-4H3/t17-,19-,21-,24-,25+/m0/s1
InChIKeyMWVVSMQGFSOZNA-RZNLXRBUSA-N
MW376.54 g/mol
LogP5.37
Rot. Bonds1

About (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

(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 (PubChem CID 46205598) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46205598
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name(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
SMILESCc1ccncc1C1=CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C25H32N2O/c1-16-11-14-26-15-18(16)20-7-6-19-17-5-8-22-25(3,13-10-23(28)27(22)4)21(17)9-12-24(19,20)2/h7-8,11,14-15,17,19,21H,5-6,9-10,12-13H2,1-4H3/t17-,19-,21-,24-,25+/m0/s1
InChIKeyMWVVSMQGFSOZNA-RZNLXRBUSA-N
XLogP5.37
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(3aS,3bS,9aR,9bS,11aS)-1-(2-aminopyrimidin-5-yl)-6,9a,11a-trimethyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68793245
(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)-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
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205920
(3aS,3bS,9aR,9bS,11aS)-6-[2-(dimethylamino)ethyl]-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68790047
1,3a,5a-trimethyl-6-(5-methyl-3-pyridinyl)-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 77405470
(3aS,3bS,10aR,10bS,12aS)-6,10a,12a-trimethyl-1-(5-methyl-3-pyridinyl)-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one;(3aS,3bS,10aR,10bS,12aS)-6,10a,12a-trimethyl-1-pyridin-3-yl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one;(3aS,3bS,10aR,10bS,12aS)-1-(5-methoxy-3-pyridinyl)-6,10a,12a-trimethyl-3,3a,3b,4,8,9,10,10b,11,12-decahydroindeno[5,4-g][1]benzazepin-7-one
CID 159880389
(1S,9aS,11aS)-6,9a,11a-trimethyl-1-(2-methyloxiran-2-yl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 16627237

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccncc1C1=CC[C@H]2[C@@H]3CC=C4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is MWVVSMQGFSOZNA-RZNLXRBUSA-N. The full InChI is InChI=1S/C25H32N2O/c1-16-11-14-26-15-18(16)20-7-6-19-17-5-8-22-25(3,13-10-23(28)27(22)4)21(17)9-12-24(19,20)2/h7-8,11,14-15,17,19,21H,5-6,9-10,12-13H2,1-4H3/t17-,19-,21-,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 376.54 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46205598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).