(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

C13H13N3O2 — CID 836637

IUPAC(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccccc2)N1
InChIInChI=1S/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)/t10-,11+/m1/s1
InChIKeyKFBHKNNDUHHZKT-MNOVXSKESA-N
MW243.27 g/mol
LogP1.10
Rot. Bonds2

About (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 836637) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID836637
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESO=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccccc2)N1
InChIInChI=1S/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)/t10-,11+/m1/s1
InChIKeyKFBHKNNDUHHZKT-MNOVXSKESA-N
XLogP1.10
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 836637) is (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is O=C(O)[C@H]1Cc2[nH]cnc2[C@H](c2ccccc2)N1.
What is the InChIKey of (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is KFBHKNNDUHHZKT-MNOVXSKESA-N. The full InChI is InChI=1S/C13H13N3O2/c17-13(18)10-6-9-12(15-7-14-9)11(16-10)8-4-2-1-3-5-8/h1-5,7,10-11,16H,6H2,(H,14,15)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 836637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).