(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C26H41N3O3 — CID 54001038

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C26H41N3O3/c1-15(2)27-24(32)29(16(3)4)23(31)20-9-8-18-17-7-10-21-26(6,14-12-22(30)28-21)19(17)11-13-25(18,20)5/h12,14-21H,7-11,13H2,1-6H3,(H,27,32)(H,28,30)/t17-,18-,19-,20+,21+,25-,26+/m0/s1
InChIKeyKLQBVBRFLXOVTB-QQEIBLFOSA-N
MW443.63 g/mol
LogP4.25
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 54001038) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID54001038
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C26H41N3O3/c1-15(2)27-24(32)29(16(3)4)23(31)20-9-8-18-17-7-10-21-26(6,14-12-22(30)28-21)19(17)11-13-25(18,20)5/h12,14-21H,7-11,13H2,1-6H3,(H,27,32)(H,28,30)/t17-,18-,19-,20+,21+,25-,26+/m0/s1
InChIKeyKLQBVBRFLXOVTB-QQEIBLFOSA-N
XLogP4.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(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,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
(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)-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
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,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
(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,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(2-methylbutanoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 14034754
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
(1R,3aR,3bR,5aR,9aR,9bR,11aR)-9a,11a-dimethyl-7-oxo-N-(4,4,4-trifluoro-3-oxobutan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67688804
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-(3-oxoheptan-2-yl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67688817
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 54001038) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)NC(=O)N(C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is KLQBVBRFLXOVTB-QQEIBLFOSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-15(2)27-24(32)29(16(3)4)23(31)20-9-8-18-17-7-10-21-26(6,14-12-22(30)28-21)19(17)11-13-25(18,20)5/h12,14-21H,7-11,13H2,1-6H3,(H,27,32)(H,28,30)/t17-,18-,19-,20+,21+,25-,26+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 443.63 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 54001038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).