3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C23H24N4O4 — CID 67492791

IUPAC3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESNC(=O)CN1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C23H24N4O4/c24-20(28)15-26-12-10-25(11-13-26)14-19-21(23(30)31)17-8-4-5-9-18(17)22(29)27(19)16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,24,28)(H,30,31)
InChIKeyHVVNIUXDTOXHSQ-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.29
Rot. Bonds6

About 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67492791) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67492791
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESNC(=O)CN1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C23H24N4O4/c24-20(28)15-26-12-10-25(11-13-26)14-19-21(23(30)31)17-8-4-5-9-18(17)22(29)27(19)16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,24,28)(H,30,31)
InChIKeyHVVNIUXDTOXHSQ-UHFFFAOYSA-N
XLogP1.29
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid 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 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67492791) is 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is NC(=O)CN1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is HVVNIUXDTOXHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c24-20(28)15-26-12-10-25(11-13-26)14-19-21(23(30)31)17-8-4-5-9-18(17)22(29)27(19)16-6-2-1-3-7-16/h1-9H,10-15H2,(H2,24,28)(H,30,31).
What are the key properties of 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 420.47 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).