2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid

C28H28N4O4 — CID 67492742

IUPAC2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESCOc1cccc(-n2c(CN3CCN(Cc4ccncc4)CC3)c(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C28H28N4O4/c1-36-22-6-4-5-21(17-22)32-25(26(28(34)35)23-7-2-3-8-24(23)27(32)33)19-31-15-13-30(14-16-31)18-20-9-11-29-12-10-20/h2-12,17H,13-16,18-19H2,1H3,(H,34,35)
InChIKeyDUIQHNMEVYUYKR-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.41
Rot. Bonds7

About 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid

2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 67492742) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
PubChem CID67492742
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESCOc1cccc(-n2c(CN3CCN(Cc4ccncc4)CC3)c(C(=O)O)c3ccccc3c2=O)c1
InChIInChI=1S/C28H28N4O4/c1-36-22-6-4-5-21(17-22)32-25(26(28(34)35)23-7-2-3-8-24(23)27(32)33)19-31-15-13-30(14-16-31)18-20-9-11-29-12-10-20/h2-12,17H,13-16,18-19H2,1H3,(H,34,35)
InChIKeyDUIQHNMEVYUYKR-UHFFFAOYSA-N
XLogP3.41
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67493153
3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492971
3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493029
2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid
CID 67493112
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492716
3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493261
2-(3-methylphenyl)-1-oxo-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]isoquinoline-4-carboxylic acid
CID 67493036
1-oxo-3-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
CID 67132851
1-oxo-3-[[4-[2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]methyl]-2-phenylisoquinoline-4-carboxylic acid
CID 67492908
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549821
3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492769
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (CID 67492742) is 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is COc1cccc(-n2c(CN3CCN(Cc4ccncc4)CC3)c(C(=O)O)c3ccccc3c2=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is DUIQHNMEVYUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-36-22-6-4-5-21(17-22)32-25(26(28(34)35)23-7-2-3-8-24(23)27(32)33)19-31-15-13-30(14-16-31)18-20-9-11-29-12-10-20/h2-12,17H,13-16,18-19H2,1H3,(H,34,35).
What are the key properties of 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 484.56 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).