8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid

C17H14N2O3 — CID 67493384

IUPAC8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(N)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14N2O3/c1-10-14(17(21)22)12-8-5-9-13(18)15(12)16(20)19(10)11-6-3-2-4-7-11/h2-9H,18H2,1H3,(H,21,22)
InChIKeyDLPVTZXCPZAMNB-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.58
Rot. Bonds2

About 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid

8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67493384) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67493384
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCc1c(C(=O)O)c2cccc(N)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14N2O3/c1-10-14(17(21)22)12-8-5-9-13(18)15(12)16(20)19(10)11-6-3-2-4-7-11/h2-9H,18H2,1H3,(H,21,22)
InChIKeyDLPVTZXCPZAMNB-UHFFFAOYSA-N
XLogP2.58
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67493384) is 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid is Cc1c(C(=O)O)c2cccc(N)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is DLPVTZXCPZAMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-10-14(17(21)22)12-8-5-9-13(18)15(12)16(20)19(10)11-6-3-2-4-7-11/h2-9H,18H2,1H3,(H,21,22).
What are the key properties of 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-methyl-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).