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

C27H25ClN4O3 — CID 67493153

IUPAC2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(Cc3ccncc3)CC2)n(-c2cccc(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C27H25ClN4O3/c28-20-4-3-5-21(16-20)32-24(25(27(34)35)22-6-1-2-7-23(22)26(32)33)18-31-14-12-30(13-15-31)17-19-8-10-29-11-9-19/h1-11,16H,12-15,17-18H2,(H,34,35)
InChIKeyYQOKFHFXDPUGCC-UHFFFAOYSA-N
MW488.98 g/mol
LogP4.06
Rot. Bonds6

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

2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 67493153) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
PubChem CID67493153
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(Cc3ccncc3)CC2)n(-c2cccc(Cl)c2)c(=O)c2ccccc12
InChIInChI=1S/C27H25ClN4O3/c28-20-4-3-5-21(16-20)32-24(25(27(34)35)22-6-1-2-7-23(22)26(32)33)18-31-14-12-30(13-15-31)17-19-8-10-29-11-9-19/h1-11,16H,12-15,17-18H2,(H,34,35)
InChIKeyYQOKFHFXDPUGCC-UHFFFAOYSA-N
XLogP4.06
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenyl)-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-methoxyphenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
CID 67492742
3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492971
3-[(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493231
3-[(4-methylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67493029
8-chloro-3-[(4-hydroxy-4-pyridin-4-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492952
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
2-(3-methylphenyl)-3-[[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methyl]-1-oxoisoquinoline-4-carboxylic acid
CID 67493112
3-[(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
CID 67492769
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-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (CID 67493153) is 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCN(Cc3ccncc3)CC2)n(-c2cccc(Cl)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is YQOKFHFXDPUGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c28-20-4-3-5-21(16-20)32-24(25(27(34)35)22-6-1-2-7-23(22)26(32)33)18-31-14-12-30(13-15-31)17-19-8-10-29-11-9-19/h1-11,16H,12-15,17-18H2,(H,34,35).
What are the key properties of 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 488.98 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-oxo-3-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).