4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one

C31H32N4O2 — CID 71168944

IUPAC4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2C(C(=O)N2CCN(Cc3ccccc3)CC2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C31H32N4O2/c1-32-21-26(23-12-8-9-15-27(23)32)29-28(24-13-6-7-14-25(24)30(36)33(29)2)31(37)35-18-16-34(17-19-35)20-22-10-4-3-5-11-22/h3-15,21,28-29H,16-20H2,1-2H3
InChIKeyBJPLKBJFLQCIMF-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.43
Rot. Bonds4

About 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one

4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 71168944) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID71168944
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
SMILESCN1C(=O)c2ccccc2C(C(=O)N2CCN(Cc3ccccc3)CC2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C31H32N4O2/c1-32-21-26(23-12-8-9-15-27(23)32)29-28(24-13-6-7-14-25(24)30(36)33(29)2)31(37)35-18-16-34(17-19-35)20-22-10-4-3-5-11-22/h3-15,21,28-29H,16-20H2,1-2H3
InChIKeyBJPLKBJFLQCIMF-UHFFFAOYSA-N
XLogP4.43
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one (CID 71168944) is 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one is CN1C(=O)c2ccccc2C(C(=O)N2CCN(Cc3ccccc3)CC2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BJPLKBJFLQCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-32-21-26(23-12-8-9-15-27(23)32)29-28(24-13-6-7-14-25(24)30(36)33(29)2)31(37)35-18-16-34(17-19-35)20-22-10-4-3-5-11-22/h3-15,21,28-29H,16-20H2,1-2H3.
What are the key properties of 4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one?
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 492.62 g/mol, XLogP of 4.43, 4 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-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 71168944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).