1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

C30H28N4O2 — CID 86701221

IUPAC1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(c5ccccc5)C(=O)C4)n3)CC2)cc1
InChIInChI=1S/C30H28N4O2/c1-21-11-13-23(14-12-21)30(15-16-30)29(36)32-26-19-22-7-5-6-10-25(22)28(31-26)33-17-18-34(27(35)20-33)24-8-3-2-4-9-24/h2-14,19H,15-18,20H2,1H3,(H,31,32,36)
InChIKeyBFYGJBCTWRYWRT-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.07
Rot. Bonds5

About 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide

1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (PubChem CID 86701221) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
PubChem CID86701221
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Name1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(c5ccccc5)C(=O)C4)n3)CC2)cc1
InChIInChI=1S/C30H28N4O2/c1-21-11-13-23(14-12-21)30(15-16-30)29(36)32-26-19-22-7-5-6-10-25(22)28(31-26)33-17-18-34(27(35)20-33)24-8-3-2-4-9-24/h2-14,19H,15-18,20H2,1H3,(H,31,32,36)
InChIKeyBFYGJBCTWRYWRT-UHFFFAOYSA-N
XLogP5.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide (CID 86701221) is 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is Cc1ccc(C2(C(=O)Nc3cc4ccccc4c(N4CCN(c5ccccc5)C(=O)C4)n3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is BFYGJBCTWRYWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-21-11-13-23(14-12-21)30(15-16-30)29(36)32-26-19-22-7-5-6-10-25(22)28(31-26)33-17-18-34(27(35)20-33)24-8-3-2-4-9-24/h2-14,19H,15-18,20H2,1H3,(H,31,32,36).
What are the key properties of 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide?
1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[1-(3-oxo-4-phenylpiperazin-1-yl)isoquinolin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86701221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).