6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C21H20N4O3 — CID 134518248

IUPAC6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1cn(Cc2ccccc2)cn1)c1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C21H20N4O3/c26-20(17-6-7-18-12-25(21(27)28)9-8-16(18)10-17)23-19-13-24(14-22-19)11-15-4-2-1-3-5-15/h1-7,10,13-14H,8-9,11-12H2,(H,23,26)(H,27,28)
InChIKeyHIQNQXRBOSSCOM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.22
Rot. Bonds4

About 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 134518248) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID134518248
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(Nc1cn(Cc2ccccc2)cn1)c1ccc2c(c1)CCN(C(=O)O)C2
InChIInChI=1S/C21H20N4O3/c26-20(17-6-7-18-12-25(21(27)28)9-8-16(18)10-17)23-19-13-24(14-22-19)11-15-4-2-1-3-5-15/h1-7,10,13-14H,8-9,11-12H2,(H,23,26)(H,27,28)
InChIKeyHIQNQXRBOSSCOM-UHFFFAOYSA-N
XLogP3.22
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 134518248) is 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(Nc1cn(Cc2ccccc2)cn1)c1ccc2c(c1)CCN(C(=O)O)C2.
What is the InChIKey of 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is HIQNQXRBOSSCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-20(17-6-7-18-12-25(21(27)28)9-8-16(18)10-17)23-19-13-24(14-22-19)11-15-4-2-1-3-5-15/h1-7,10,13-14H,8-9,11-12H2,(H,23,26)(H,27,28).
What are the key properties of 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 376.42 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 134518248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).