1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione

C31H39N3O2 — CID 66794939

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H39N3O2/c35-29(18-9-19-30(36)34-20-10-16-25-11-7-8-17-28(25)34)32-21-23-33(24-22-32)31(26-12-3-1-4-13-26)27-14-5-2-6-15-27/h1-6,12-15,17,25,31H,7-11,16,18-24H2
InChIKeyGXVORYDWHAUJHN-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.40
Rot. Bonds7

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione (PubChem CID 66794939) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
PubChem CID66794939
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H39N3O2/c35-29(18-9-19-30(36)34-20-10-16-25-11-7-8-17-28(25)34)32-21-23-33(24-22-32)31(26-12-3-1-4-13-26)27-14-5-2-6-15-27/h1-6,12-15,17,25,31H,7-11,16,18-24H2
InChIKeyGXVORYDWHAUJHN-UHFFFAOYSA-N
XLogP5.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione
CID 66794938
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
1-(4-benzhydrylpiperazin-1-yl)-3-cyclohexylpropan-1-one
CID 1328826
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-benzyl-N-[2-(dimethylamino)ethyl]-5-oxopentanamide
CID 123360631
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-(2-amino-2-oxoethyl)-5-oxo-N-(2-phenylethyl)pentanamide
CID 123948744
1-(4-benzhydrylpiperazin-1-yl)-3,3-diphenylpropan-1-one;hydrochloride
CID 119057587
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687
N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione (CID 66794939) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione is O=C(CCCC(=O)N1CCCC2CCCC=C21)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione?
The InChIKey is GXVORYDWHAUJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O2/c35-29(18-9-19-30(36)34-20-10-16-25-11-7-8-17-28(25)34)32-21-23-33(24-22-32)31(26-12-3-1-4-13-26)27-14-5-2-6-15-27/h1-6,12-15,17,25,31H,7-11,16,18-24H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione has a molecular weight of 485.67 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-benzhydrylpiperazin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).