1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid

C20H18N2O4 — CID 66713108

IUPAC1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESCN(C)C(=O)c1nc(C(=O)O)c(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C20H18N2O4/c1-22(2)19(23)16-14-10-6-7-11-15(14)18(17(21-16)20(24)25)26-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyKCRAKFDTMXXBGJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.21
Rot. Bonds5

About 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid

1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid (PubChem CID 66713108) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid
PubChem CID66713108
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid
SMILESCN(C)C(=O)c1nc(C(=O)O)c(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C20H18N2O4/c1-22(2)19(23)16-14-10-6-7-11-15(14)18(17(21-16)20(24)25)26-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,24,25)
InChIKeyKCRAKFDTMXXBGJ-UHFFFAOYSA-N
XLogP3.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 6334341
CID 6334341
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
4-fluoro-5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
CID 166140574
ethane;6-phenylmethoxypyridine-2,3-dicarboxylic acid
CID 91075341
N,N-dimethyl-4-(4-phenylmethoxyphthalazin-1-yl)benzamide
CID 23876950
2-amino-N,N-dimethylquinazoline-4-carboxamide
CID 25159575
6-acetamido-3-phenylmethoxypyridine-2-carboxylic acid
CID 15239997
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
4-bromo-3-phenylmethoxypyridine-2-carboxylic acid;methane
CID 145157389
methyl 8-ethyl-4-phenylmethoxyisoquinoline-3-carboxylate
CID 177153579
3,4-dimethoxyisoquinoline-1-carboxylic acid
CID 91217863
6-(dimethylamino)-4-phenylmethoxyquinoline-2-carboxylic acid
CID 102152725

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid (CID 66713108) is 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid is CN(C)C(=O)c1nc(C(=O)O)c(OCc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid?
The InChIKey is KCRAKFDTMXXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-22(2)19(23)16-14-10-6-7-11-15(14)18(17(21-16)20(24)25)26-12-13-8-4-3-5-9-13/h3-11H,12H2,1-2H3,(H,24,25).
What are the key properties of 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid?
1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid has a molecular weight of 350.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylcarbamoyl)-4-phenylmethoxyisoquinoline-3-carboxylic acid is sourced from PubChem (CID 66713108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).