(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

C23H28N2O — CID 46205268

IUPAC(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
SMILESC[C@]12CCC(=O)NC1=CCC1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C23H28N2O/c1-22-11-9-19-16(5-8-20-23(19,2)12-10-21(26)25-20)18(22)7-6-17(22)15-4-3-13-24-14-15/h3-4,6,8,13-14,16,18-19H,5,7,9-12H2,1-2H3,(H,25,26)/t16?,18-,19-,22+,23+/m0/s1
InChIKeyVPSBOONGFUFSDJ-PITSTNOKSA-N
MW348.49 g/mol
LogP4.72
Rot. Bonds1

About (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

(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 (PubChem CID 46205268) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46205268
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(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
SMILESC[C@]12CCC(=O)NC1=CCC1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C23H28N2O/c1-22-11-9-19-16(5-8-20-23(19,2)12-10-21(26)25-20)18(22)7-6-17(22)15-4-3-13-24-14-15/h3-4,6,8,13-14,16,18-19H,5,7,9-12H2,1-2H3,(H,25,26)/t16?,18-,19-,22+,23+/m0/s1
InChIKeyVPSBOONGFUFSDJ-PITSTNOKSA-N
XLogP4.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 118523835
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
3-(4,4,10,13-tetramethyl-3-nitroso-1,2,3,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl)pyridine
CID 123259293
(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
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 135359162
(1E)-1-hydrazinylidene-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-indeno[5,4-f]quinolin-7-one
CID 87577625
(8R,9R,10R,13S,14S)-7,10,13-trimethyl-17-pyridin-3-yl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 67225696
9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,5,5a,8,9,9b,10,11-decahydro-3H-indeno[5,4-f]chromen-7-one
CID 76732019
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 71312701
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)NC1=CCC1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is VPSBOONGFUFSDJ-PITSTNOKSA-N. The full InChI is InChI=1S/C23H28N2O/c1-22-11-9-19-16(5-8-20-23(19,2)12-10-21(26)25-20)18(22)7-6-17(22)15-4-3-13-24-14-15/h3-4,6,8,13-14,16,18-19H,5,7,9-12H2,1-2H3,(H,25,26)/t16?,18-,19-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.49 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46205268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).