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

C15H17N3O2 — CID 95474300

IUPAC(4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1
InChIInChI=1S/C15H17N3O2/c1-2-9-3-5-10(6-4-9)13-14-11(16-8-17-14)7-12(18-13)15(19)20/h3-6,8,12-13,18H,2,7H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m0/s1
InChIKeyDZEOXLDQCGPCEA-STQMWFEESA-N
MW271.32 g/mol
LogP1.66
Rot. Bonds3

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

(4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 95474300) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
PubChem CID95474300
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
SMILESCCc1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1
InChIInChI=1S/C15H17N3O2/c1-2-9-3-5-10(6-4-9)13-14-11(16-8-17-14)7-12(18-13)15(19)20/h3-6,8,12-13,18H,2,7H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m0/s1
InChIKeyDZEOXLDQCGPCEA-STQMWFEESA-N
XLogP1.66
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The IUPAC name of (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid (CID 95474300) is (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The canonical SMILES for (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is CCc1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1.
What is the InChIKey of (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
The InChIKey is DZEOXLDQCGPCEA-STQMWFEESA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-9-3-5-10(6-4-9)13-14-11(16-8-17-14)7-12(18-13)15(19)20/h3-6,8,12-13,18H,2,7H2,1H3,(H,16,17)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid?
(4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(4-ethylphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 95474300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).