(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

C24H35NO — CID 134147564

IUPAC(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCC(C)CCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C24H35NO/c1-17(2)11-13-25-14-12-19-16-23(26)21(15-18-7-4-3-5-8-18)20-9-6-10-22(25)24(19)20/h3-5,7-8,17,19-22,24H,6,9-16H2,1-2H3/t19-,20+,21+,22+,24+/m0/s1
InChIKeyQMLUYEUSWGRVSP-YWCCWUOUSA-N
MW353.55 g/mol
LogP4.97
Rot. Bonds5

About (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one

(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (PubChem CID 134147564) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
PubChem CID134147564
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC Name(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
SMILESCC(C)CCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23
InChIInChI=1S/C24H35NO/c1-17(2)11-13-25-14-12-19-16-23(26)21(15-18-7-4-3-5-8-18)20-9-6-10-22(25)24(19)20/h3-5,7-8,17,19-22,24H,6,9-16H2,1-2H3/t19-,20+,21+,22+,24+/m0/s1
InChIKeyQMLUYEUSWGRVSP-YWCCWUOUSA-N
XLogP4.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-propyl-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 132584397
Cyclohexyl-[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]methanone
CID 15233535
(4aR,10bR)-4,10b-Dimethyl-8-((E)-styryl)-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 44299652
(4S,9aR,11aR)-6,9a,11a-trimethyl-1-(6-methylheptan-2-yl)-4-phenyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 44350227
(6Rs,7rs)-(+/-)-6,7-diphenyl-4-piperidinobicyclo[2.2.2] octan-2-one
CID 44418552
8-Fluoro-4-methyl-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 9991591
4-Methyl-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 10082004
4,8-Dimethyl-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 10105225
(4aS,10bR)-8-fluoro-4-methyl-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 10331550
(1R,4S,9aR,11aR)-6,9a,11a-trimethyl-1-(6-methylheptan-2-yl)-4-phenyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 44275322
(4aR,10bR)-4,10b-Dimethyl-8-((Z)-styryl)-1,4,4a,5,6,10b-hexahydro-2H-benzo[f]quinolin-3-one
CID 44351707
(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(2-methoxyethyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one
CID 134134844

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The IUPAC name of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one (CID 134147564) is (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one.
What is the SMILES notation for (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The canonical SMILES for (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is CC(C)CCN1CC[C@H]2CC(=O)[C@H](Cc3ccccc3)[C@H]3CCC[C@@H]1[C@H]23.
What is the InChIKey of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
The InChIKey is QMLUYEUSWGRVSP-YWCCWUOUSA-N. The full InChI is InChI=1S/C24H35NO/c1-17(2)11-13-25-14-12-19-16-23(26)21(15-18-7-4-3-5-8-18)20-9-6-10-22(25)24(19)20/h3-5,7-8,17,19-22,24H,6,9-16H2,1-2H3/t19-,20+,21+,22+,24+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one?
(3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one has a molecular weight of 353.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,9bR)-6-benzyl-1-(3-methylbutyl)-3,3a,4,6,6a,7,8,9,9a,9b-decahydro-2H-benzo[de]quinolin-5-one is sourced from PubChem (CID 134147564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).