(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

C27H36N2O2 — CID 57023451

IUPAC(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
SMILESCNCc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C27H36N2O2/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(30)29-23)20(26)9-10-22(26)25(31)18-6-4-17(5-7-18)16-28-3/h4-7,13,15,19-23,28H,8-12,14,16H2,1-3H3,(H,29,30)/t19-,20-,21+,22?,23?,26-,27+/m0/s1
InChIKeyGINHNWIOJGLAJU-PHELVVTASA-N
MW420.60 g/mol
LogP4.50
Rot. Bonds4

About (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

(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 (PubChem CID 57023451) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57023451
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(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
SMILESCNCc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1
InChIInChI=1S/C27H36N2O2/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(30)29-23)20(26)9-10-22(26)25(31)18-6-4-17(5-7-18)16-28-3/h4-7,13,15,19-23,28H,8-12,14,16H2,1-3H3,(H,29,30)/t19-,20-,21+,22?,23?,26-,27+/m0/s1
InChIKeyGINHNWIOJGLAJU-PHELVVTASA-N
XLogP4.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
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
(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,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
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCc1ccc(C(=O)C2CC[C@H]3[C@@H]4CCC5NC(=O)C=C[C@]5(C)[C@@H]4CC[C@]23C)cc1.
What is the InChIKey of (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?
The InChIKey is GINHNWIOJGLAJU-PHELVVTASA-N. The full InChI is InChI=1S/C27H36N2O2/c1-26-14-12-21-19(8-11-23-27(21,2)15-13-24(30)29-23)20(26)9-10-22(26)25(31)18-6-4-17(5-7-18)16-28-3/h4-7,13,15,19-23,28H,8-12,14,16H2,1-3H3,(H,29,30)/t19-,20-,21+,22?,23?,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.60 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57023451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).