4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

C31H33N3O3 — CID 46113365

IUPAC4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc(C2C(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C31H33N3O3/c1-37-25-11-7-10-23(20-25)29-28(26-12-5-6-13-27(26)30(35)34(29)24-14-15-24)31(36)33-18-16-32(17-19-33)21-22-8-3-2-4-9-22/h2-13,20,24,28-29H,14-19,21H2,1H3
InChIKeyFQVPMCRTEFWZQU-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.48
Rot. Bonds6

About 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one

4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 46113365) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID46113365
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cccc(C2C(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3C(=O)N2C2CC2)c1
InChIInChI=1S/C31H33N3O3/c1-37-25-11-7-10-23(20-25)29-28(26-12-5-6-13-27(26)30(35)34(29)24-14-15-24)31(36)33-18-16-32(17-19-33)21-22-8-3-2-4-9-22/h2-13,20,24,28-29H,14-19,21H2,1H3
InChIKeyFQVPMCRTEFWZQU-UHFFFAOYSA-N
XLogP4.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
(3S,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-(4-propylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92652964
(3R,4S)-2-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 93020648
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686643
2-cyclopropyl-3-(3-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 46113377
(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
(3R,4R)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850139
(3R,4S)-2-cyclohexyl-3-(4-methoxyphenyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydroisoquinolin-1-one
CID 94850141
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46503287
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71168944
(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92655797

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 46113365) is 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is COc1cccc(C2C(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3C(=O)N2C2CC2)c1.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is FQVPMCRTEFWZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-37-25-11-7-10-23(20-25)29-28(26-12-5-6-13-27(26)30(35)34(29)24-14-15-24)31(36)33-18-16-32(17-19-33)21-22-8-3-2-4-9-22/h2-13,20,24,28-29H,14-19,21H2,1H3.
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one?
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 495.62 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 46113365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).