3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C22H21N3O4 — CID 87421221

IUPAC3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=CN1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C22H21N3O4/c26-15-24-12-10-23(11-13-24)14-19-20(22(28)29)17-8-4-5-9-18(17)21(27)25(19)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,28,29)
InChIKeyJZJSKKGORHRWGU-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.96
Rot. Bonds5

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

3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 87421221) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID87421221
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESO=CN1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C22H21N3O4/c26-15-24-12-10-23(11-13-24)14-19-20(22(28)29)17-8-4-5-9-18(17)21(27)25(19)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,28,29)
InChIKeyJZJSKKGORHRWGU-UHFFFAOYSA-N
XLogP1.96
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 87421221) is 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is O=CN1CCN(Cc2c(C(=O)O)c3ccccc3c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is JZJSKKGORHRWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-15-24-12-10-23(11-13-24)14-19-20(22(28)29)17-8-4-5-9-18(17)21(27)25(19)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,28,29).
What are the key properties of 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-formylpiperazin-1-yl)methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 87421221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).