(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

C26H33NO3 — CID 57053739

IUPAC(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
SMILESC[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccccc3CO)CC[C@@H]12
InChIInChI=1S/C26H33NO3/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(29)27-22)19(25)8-9-21(25)24(30)17-6-4-3-5-16(17)15-28/h3-6,12,14,18-22,28H,7-11,13,15H2,1-2H3,(H,27,29)/t18-,19-,20+,21?,22?,25-,26+/m0/s1
InChIKeySANGSMTWGVBJPV-DCOBPKOZSA-N
MW407.55 g/mol
LogP4.28
Rot. Bonds3

About (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

(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 (PubChem CID 57053739) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57053739
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(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
SMILESC[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccccc3CO)CC[C@@H]12
InChIInChI=1S/C26H33NO3/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(29)27-22)19(25)8-9-21(25)24(30)17-6-4-3-5-16(17)15-28/h3-6,12,14,18-22,28H,7-11,13,15H2,1-2H3,(H,27,29)/t18-,19-,20+,21?,22?,25-,26+/m0/s1
InChIKeySANGSMTWGVBJPV-DCOBPKOZSA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-(1-hydroxyethyl)benzoyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70292075
(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)-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,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
(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)-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
(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
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
(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,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-methylbutanoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 10089729

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C=CC(=O)NC1CC[C@@H]1[C@H]2CC[C@]2(C)C(C(=O)c3ccccc3CO)CC[C@@H]12.
What is the InChIKey of (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?
The InChIKey is SANGSMTWGVBJPV-DCOBPKOZSA-N. The full InChI is InChI=1S/C26H33NO3/c1-25-13-11-20-18(7-10-22-26(20,2)14-12-23(29)27-22)19(25)8-9-21(25)24(30)17-6-4-3-5-16(17)15-28/h3-6,12,14,18-22,28H,7-11,13,15H2,1-2H3,(H,27,29)/t18-,19-,20+,21?,22?,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.55 g/mol, XLogP of 4.28, 3 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)-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 is sourced from PubChem (CID 57053739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).