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

C27H26N4O3 — CID 67492757

IUPAC1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(Cc3ccccn3)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O3/c32-26-23-12-5-4-11-22(23)25(27(33)34)24(31(26)21-9-2-1-3-10-21)19-30-16-14-29(15-17-30)18-20-8-6-7-13-28-20/h1-13H,14-19H2,(H,33,34)
InChIKeyHFNZCJQVGZJPKW-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.40
Rot. Bonds6

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

1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (PubChem CID 67492757) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
PubChem CID67492757
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid
SMILESO=C(O)c1c(CN2CCN(Cc3ccccn3)CC2)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C27H26N4O3/c32-26-23-12-5-4-11-22(23)25(27(33)34)24(31(26)21-9-2-1-3-10-21)19-30-16-14-29(15-17-30)18-20-8-6-7-13-28-20/h1-13H,14-19H2,(H,33,34)
InChIKeyHFNZCJQVGZJPKW-UHFFFAOYSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid (CID 67492757) is 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is O=C(O)c1c(CN2CCN(Cc3ccccn3)CC2)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
The InChIKey is HFNZCJQVGZJPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-26-23-12-5-4-11-22(23)25(27(33)34)24(31(26)21-9-2-1-3-10-21)19-30-16-14-29(15-17-30)18-20-8-6-7-13-28-20/h1-13H,14-19H2,(H,33,34).
What are the key properties of 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid?
1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-phenyl-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 67492757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).