methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate

C20H29NO3 — CID 57180932

IUPACmethyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)C1CC[C@H]2C3=CCC4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H29NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h4,13-16H,5-11H2,1-3H3,(H,21,22)/t13-,14+,15?,16?,19-,20+/m0/s1
InChIKeyYWZOFMHDUCNLNI-IVTYNCHMSA-N
MW331.46 g/mol
LogP3.22
Rot. Bonds1

About methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate

methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate (PubChem CID 57180932) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
PubChem CID57180932
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Namemethyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
SMILESCOC(=O)C1CC[C@H]2C3=CCC4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C20H29NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h4,13-16H,5-11H2,1-3H3,(H,21,22)/t13-,14+,15?,16?,19-,20+/m0/s1
InChIKeyYWZOFMHDUCNLNI-IVTYNCHMSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate with MolForge

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Related Compounds

methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 57027346
phenyl (1R,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 71502706
methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxylate
CID 85101490
(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
CID 15225999
N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 23555874
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71221116
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
methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropane-1-carboxylate
CID 101343434
ethane;methane;methyl 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 143046977
methyl (8S,9S,10R,13S,14S,17S)-4-(1H-azepin-2-yl)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 174584161

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
The IUPAC name of methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate (CID 57180932) is methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate.
What is the SMILES notation for methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
The canonical SMILES for methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate is COC(=O)C1CC[C@H]2C3=CCC4NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
The InChIKey is YWZOFMHDUCNLNI-IVTYNCHMSA-N. The full InChI is InChI=1S/C20H29NO3/c1-19-10-8-14-12(13(19)5-6-15(19)18(23)24-3)4-7-16-20(14,2)11-9-17(22)21-16/h4,13-16H,5-11H2,1-3H3,(H,21,22)/t13-,14+,15?,16?,19-,20+/m0/s1.
What are the key properties of methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate?
methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,5,5a,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 57180932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).