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

C20H31NO2 — CID 168911784

IUPAC(1R,9aR,11aR)-1-(2-hydroxyethyl)-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)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCO
InChIInChI=1S/C20H31NO2/c1-19-10-7-16-14(15(19)5-3-13(19)9-12-22)4-6-17-20(16,2)11-8-18(23)21-17/h8,11,13-17,22H,3-7,9-10,12H2,1-2H3,(H,21,23)/t13-,14?,15?,16?,17?,19-,20-/m1/s1
InChIKeySPDZJIRFOXNHBM-GPZFVLQMSA-N
MW317.47 g/mol
LogP3.28
Rot. Bonds2

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

(1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 168911784) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1R,9aR,11aR)-1-(2-hydroxyethyl)-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(1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID168911784
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1R,9aR,11aR)-1-(2-hydroxyethyl)-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)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCO
InChIInChI=1S/C20H31NO2/c1-19-10-7-16-14(15(19)5-3-13(19)9-12-22)4-6-17-20(16,2)11-8-18(23)21-17/h8,11,13-17,22H,3-7,9-10,12H2,1-2H3,(H,21,23)/t13-,14?,15?,16?,17?,19-,20-/m1/s1
InChIKeySPDZJIRFOXNHBM-GPZFVLQMSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,9aR,11aR)-1-(2-hydroxyethyl)-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

3-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]propanoic acid
CID 67676487
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70291177
(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,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,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-carbaldehyde
CID 22860440
(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
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,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
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-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 11869650
[(1S,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-1-yl]methyl 2,4,5-trifluorobenzoate
CID 169003112
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 100934481

Frequently Asked Questions

What is the IUPAC name of (1R,9aR,11aR)-1-(2-hydroxyethyl)-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 (1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 168911784) is (1R,9aR,11aR)-1-(2-hydroxyethyl)-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 (1R,9aR,11aR)-1-(2-hydroxyethyl)-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 (1R,9aR,11aR)-1-(2-hydroxyethyl)-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)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2CCO.
What is the InChIKey of (1R,9aR,11aR)-1-(2-hydroxyethyl)-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 SPDZJIRFOXNHBM-GPZFVLQMSA-N. The full InChI is InChI=1S/C20H31NO2/c1-19-10-7-16-14(15(19)5-3-13(19)9-12-22)4-6-17-20(16,2)11-8-18(23)21-17/h8,11,13-17,22H,3-7,9-10,12H2,1-2H3,(H,21,23)/t13-,14?,15?,16?,17?,19-,20-/m1/s1.
What are the key properties of (1R,9aR,11aR)-1-(2-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1R,9aR,11aR)-1-(2-hydroxyethyl)-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 317.47 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR,11aR)-1-(2-hydroxyethyl)-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 168911784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).