1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

C21H18N4O3 — CID 67453942

IUPAC1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c(=O)n2Cc2ccccc2)c(NCc2ccccc2)n1
InChIInChI=1S/C21H18N4O3/c26-20(27)16-11-17-18(19(23-16)22-12-14-7-3-1-4-8-14)24-21(28)25(17)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H,22,23)(H,24,28)(H,26,27)
InChIKeyXNDCKTQOATZAAQ-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.08
Rot. Bonds6

About 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 67453942) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID67453942
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c(=O)n2Cc2ccccc2)c(NCc2ccccc2)n1
InChIInChI=1S/C21H18N4O3/c26-20(27)16-11-17-18(19(23-16)22-12-14-7-3-1-4-8-14)24-21(28)25(17)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H,22,23)(H,24,28)(H,26,27)
InChIKeyXNDCKTQOATZAAQ-UHFFFAOYSA-N
XLogP3.08
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 67453942) is 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)c1cc2c([nH]c(=O)n2Cc2ccccc2)c(NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is XNDCKTQOATZAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-20(27)16-11-17-18(19(23-16)22-12-14-7-3-1-4-8-14)24-21(28)25(17)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H,22,23)(H,24,28)(H,26,27).
What are the key properties of 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid?
1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 374.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(benzylamino)-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 67453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).