2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

C27H31N3O2 — CID 68572538

IUPAC2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C(C1CC=CC2CCN(Cc3ccccc3)C(=O)C21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H31N3O2/c31-26(29-18-16-28(17-19-29)23-11-5-2-6-12-23)24-13-7-10-22-14-15-30(27(32)25(22)24)20-21-8-3-1-4-9-21/h1-12,22,24-25H,13-20H2
InChIKeyWQKLKJKVWBVHIK-UHFFFAOYSA-N
MW429.56 g/mol
LogP3.58
Rot. Bonds4

About 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (PubChem CID 68572538) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
PubChem CID68572538
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C(C1CC=CC2CCN(Cc3ccccc3)C(=O)C21)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H31N3O2/c31-26(29-18-16-28(17-19-29)23-11-5-2-6-12-23)24-13-7-10-22-14-15-30(27(32)25(22)24)20-21-8-3-1-4-9-21/h1-12,22,24-25H,13-20H2
InChIKeyWQKLKJKVWBVHIK-UHFFFAOYSA-N
XLogP3.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl (8S)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 70839754
(4aS,8aS)-2-[(3,4-dichlorophenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 70839743
[(1R)-1-phenylprop-2-ynyl] (4aS,8R,8aS)-2-benzyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 53307028
(4aS,8R,8aS)-2-[(3,4-dimethoxyphenyl)methyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529023
(4aR,8R,8aR)-2-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 59529031
(3-chlorophenyl) (8S)-1-oxo-2-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylate
CID 89019563
2-(4-phenylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2933500
(2-hydroxycyclopentyl)-(4-phenylpiperazin-1-yl)methanone
CID 110013572
(3S)-1-benzyl-3-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95990981
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43920520
(4aR,8S,8aR)-N-ethenyl-1-oxo-2-phenyl-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
CID 45255930
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The IUPAC name of 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (CID 68572538) is 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The canonical SMILES for 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is O=C(C1CC=CC2CCN(Cc3ccccc3)C(=O)C21)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The InChIKey is WQKLKJKVWBVHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-26(29-18-16-28(17-19-29)23-11-5-2-6-12-23)24-13-7-10-22-14-15-30(27(32)25(22)24)20-21-8-3-1-4-9-21/h1-12,22,24-25H,13-20H2.
What are the key properties of 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one has a molecular weight of 429.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-8-(4-phenylpiperazine-1-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is sourced from PubChem (CID 68572538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).