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

C25H33NO2 — CID 54139953

IUPAC(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1[C@@H](C(O)c3ccccc3)C[C@H]3NC(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H33NO2/c1-24-12-6-9-18(24)22-17(23(28)16-7-4-3-5-8-16)15-20-25(2,19(22)10-13-24)14-11-21(27)26-20/h3-5,7-8,11,14,17-20,22-23,28H,6,9-10,12-13,15H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,22-,23?,24-,25+/m0/s1
InChIKeyOAKAGWBUYCXGQB-XFBIMXQZSA-N
MW379.54 g/mol
LogP4.63
Rot. Bonds2

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

(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 54139953) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID54139953
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1[C@@H](C(O)c3ccccc3)C[C@H]3NC(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C25H33NO2/c1-24-12-6-9-18(24)22-17(23(28)16-7-4-3-5-8-16)15-20-25(2,19(22)10-13-24)14-11-21(27)26-20/h3-5,7-8,11,14,17-20,22-23,28H,6,9-10,12-13,15H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,22-,23?,24-,25+/m0/s1
InChIKeyOAKAGWBUYCXGQB-XFBIMXQZSA-N
XLogP4.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 54139953) is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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@@]12CCC[C@H]1[C@@H]1[C@@H](C(O)c3ccccc3)C[C@H]3NC(=O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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 OAKAGWBUYCXGQB-XFBIMXQZSA-N. The full InChI is InChI=1S/C25H33NO2/c1-24-12-6-9-18(24)22-17(23(28)16-7-4-3-5-8-16)15-20-25(2,19(22)10-13-24)14-11-21(27)26-20/h3-5,7-8,11,14,17-20,22-23,28H,6,9-10,12-13,15H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,22-,23?,24-,25+/m0/s1.
What are the key properties of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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 379.54 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-[hydroxy(phenyl)methyl]-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 54139953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).