methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate

C21H31NO3 — CID 57194997

IUPACmethyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)N(C)C1=O
InChIInChI=1S/C21H31NO3/c1-20-10-5-6-15(20)13-7-8-17-21(2,16(13)9-11-20)12-14(19(24)25-4)18(23)22(17)3/h12-13,15-17H,5-11H2,1-4H3/t13-,15-,16+,17?,20-,21+/m0/s1
InChIKeyLOVQUCNEFRPTAP-UAFXPKOPSA-N
MW345.48 g/mol
LogP3.56
Rot. Bonds1

About methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate

methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate (PubChem CID 57194997) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate
PubChem CID57194997
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namemethyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate
SMILESCOC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)N(C)C1=O
InChIInChI=1S/C21H31NO3/c1-20-10-5-6-15(20)13-7-8-17-21(2,16(13)9-11-20)12-14(19(24)25-4)18(23)22(17)3/h12-13,15-17H,5-11H2,1-4H3/t13-,15-,16+,17?,20-,21+/m0/s1
InChIKeyLOVQUCNEFRPTAP-UAFXPKOPSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate with MolForge

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Related Compounds

(3aS,3bS,9aS,9bR,11aS)-N-(4-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91225941
(3aS,3bS,9aS,9bR,11aS)-N-(2-methoxyphenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57015500
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-pyridin-3-yl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57258487
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(2-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 90927141
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(3-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91344679
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91533879
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-N-[(3-nitrophenyl)methyl]-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91414122
(3aS,3bS,9aS,9bR,11aS)-N-[4-chloro-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91398176
(3aS,3bS,9aS,9bR,11aS)-N-[4-bromo-2-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91588677
(3aS,3bS,9aS,9bR,11aR)-1-ethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 57185222
methyl (1S,3aS,3bS,5aR,9aS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
CID 58752667
(3aS,3bS,5aS,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 138108763

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate?
The IUPAC name of methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate (CID 57194997) is methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate.
What is the SMILES notation for methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate?
The canonical SMILES for methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate is COC(=O)C1=C[C@@]2(C)C(CC[C@@H]3[C@H]2CC[C@]2(C)CCC[C@@H]32)N(C)C1=O.
What is the InChIKey of methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate?
The InChIKey is LOVQUCNEFRPTAP-UAFXPKOPSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20-10-5-6-15(20)13-7-8-17-21(2,16(13)9-11-20)12-14(19(24)25-4)18(23)22(17)3/h12-13,15-17H,5-11H2,1-4H3/t13-,15-,16+,17?,20-,21+/m0/s1.
What are the key properties of methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate?
methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxylate is sourced from PubChem (CID 57194997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).