(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C24H41NO — CID 67633547

IUPAC(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCCCC[C@@]1(C)C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]21
InChIInChI=1S/C24H41NO/c1-6-7-12-23(3)16-19-24(4,15-11-20(26)25(19)5)18-10-14-22(2)13-8-9-17(22)21(18)23/h17-19,21H,6-16H2,1-5H3/t17-,18-,19+,21-,22-,23-,24+/m0/s1
InChIKeyIMYVSVDCTROTMD-PPOOHUNASA-N
MW359.60 g/mol
LogP6.05
Rot. Bonds3

About (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 67633547) has the molecular formula C24H41NO and a molecular weight of 359.60 g/mol. Its IUPAC name is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID67633547
Molecular FormulaC24H41NO
Molecular Weight359.60 g/mol
Exact Mass359.32
IUPAC Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESCCCC[C@@]1(C)C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]21
InChIInChI=1S/C24H41NO/c1-6-7-12-23(3)16-19-24(4,15-11-20(26)25(19)5)18-10-14-22(2)13-8-9-17(22)21(18)23/h17-19,21H,6-16H2,1-5H3/t17-,18-,19+,21-,22-,23-,24+/m0/s1
InChIKeyIMYVSVDCTROTMD-PPOOHUNASA-N
XLogP6.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.60
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 67633547) is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CCCC[C@@]1(C)C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)CCC[C@H]3[C@@H]21.
What is the InChIKey of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is IMYVSVDCTROTMD-PPOOHUNASA-N. The full InChI is InChI=1S/C24H41NO/c1-6-7-12-23(3)16-19-24(4,15-11-20(26)25(19)5)18-10-14-22(2)13-8-9-17(22)21(18)23/h17-19,21H,6-16H2,1-5H3/t17-,18-,19+,21-,22-,23-,24+/m0/s1.
What are the key properties of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 359.60 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4-butyl-4,6,9a,11a-tetramethyl-1,2,3,3a,3b,5,5a,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67633547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).