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

C21H22N2O3 — CID 67493101

IUPAC3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCC(C)N(C)Cc1c(C(=O)O)c2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-14(2)22(3)13-18-19(21(25)26)16-11-7-8-12-17(16)20(24)23(18)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3,(H,25,26)
InChIKeyHZTIPPWLAPYCCU-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.53
Rot. Bonds5

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

3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (PubChem CID 67493101) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
PubChem CID67493101
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid
SMILESCC(C)N(C)Cc1c(C(=O)O)c2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H22N2O3/c1-14(2)22(3)13-18-19(21(25)26)16-11-7-8-12-17(16)20(24)23(18)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3,(H,25,26)
InChIKeyHZTIPPWLAPYCCU-UHFFFAOYSA-N
XLogP3.53
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The IUPAC name of 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid (CID 67493101) is 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is CC(C)N(C)Cc1c(C(=O)O)c2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
The InChIKey is HZTIPPWLAPYCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14(2)22(3)13-18-19(21(25)26)16-11-7-8-12-17(16)20(24)23(18)15-9-5-4-6-10-15/h4-12,14H,13H2,1-3H3,(H,25,26).
What are the key properties of 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid?
3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(propan-2-yl)amino]methyl]-1-oxo-2-phenylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 67493101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).