(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C26H33NO3S — CID 70291904

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCS(=O)c1cccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H33NO3S/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(28)27-22)19(25)8-9-21(25)24(29)16-5-4-6-17(15-16)31(3)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,27,28)/t18-,19-,20-,21+,22+,25-,26+,31?/m0/s1
InChIKeyQPBLUYPXHXGMQN-GTQFDSFJSA-N
MW439.62 g/mol
LogP4.52
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 70291904) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID70291904
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCS(=O)c1cccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C26H33NO3S/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(28)27-22)19(25)8-9-21(25)24(29)16-5-4-6-17(15-16)31(3)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,27,28)/t18-,19-,20-,21+,22+,25-,26+,31?/m0/s1
InChIKeyQPBLUYPXHXGMQN-GTQFDSFJSA-N
XLogP4.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15887559
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15887561
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-(2,6-dibromobenzoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70290429
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[4-(hydroxymethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 15887564
(3aS,3bS,9aR,9bR,11aS)-1-[3,4-bis(ethylamino)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57248361
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-[4-(methylaminomethyl)benzoyl]-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57023451
(1S,3aS,5aR,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71161580
(3aS,3bS,9aR,9bR,11aS)-1-(cyclobutanecarbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57117475
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 154584899
(3aS,3bS,9aR,9bR,11aS)-1-[2-(hydroxymethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57053739
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 70291904) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CS(=O)c1cccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5NC(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is QPBLUYPXHXGMQN-GTQFDSFJSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(28)27-22)19(25)8-9-21(25)24(29)16-5-4-6-17(15-16)31(3)30/h4-6,12,14-15,18-22H,7-11,13H2,1-3H3,(H,27,28)/t18-,19-,20-,21+,22+,25-,26+,31?/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 439.62 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylsulfinylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70291904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).