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

C27H30N4O4 — CID 67132851

IUPAC1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H30N4O4/c32-24(30-12-6-7-13-30)19-29-16-14-28(15-17-29)18-23-25(27(34)35)21-10-4-5-11-22(21)26(33)31(23)20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-19H2,(H,34,35)
InChIKeyXQWFFIWLPHLFAW-UHFFFAOYSA-N
MW474.56 g/mol
LogP2.43
Rot. Bonds6

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

1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67132851) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67132851
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H30N4O4/c32-24(30-12-6-7-13-30)19-29-16-14-28(15-17-29)18-23-25(27(34)35)21-10-4-5-11-22(21)26(33)31(23)20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-19H2,(H,34,35)
InChIKeyXQWFFIWLPHLFAW-UHFFFAOYSA-N
XLogP2.43
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid with MolForge

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Related Compounds

3-[[4-(2-amino-2-oxoethyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492791
3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 87421221
3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493029
3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493261
1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
CID 67492908
3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492971
3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492769
2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67493153
2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
CID 67493036
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid;3-phenylpropanamide
CID 68720658
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 140537482

Frequently Asked Questions

What is the IUPAC name of 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid (CID 67132851) is 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCN(CC(=O)N3CCCC3)CC2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is XQWFFIWLPHLFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-24(30-12-6-7-13-30)19-29-16-14-28(15-17-29)18-23-25(27(34)35)21-10-4-5-11-22(21)26(33)31(23)20-8-2-1-3-9-20/h1-5,8-11H,6-7,12-19H2,(H,34,35).
What are the key properties of 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid?
1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67132851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).