4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid

C20H18N4O3 — CID 91778749

IUPAC4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c([nH]2)CN(C(=O)Cc2ccccn2)CC3)cc1
InChIInChI=1S/C20H18N4O3/c25-18(11-15-3-1-2-9-21-15)24-10-8-16-17(12-24)23-19(22-16)13-4-6-14(7-5-13)20(26)27/h1-7,9H,8,10-12H2,(H,22,23)(H,26,27)
InChIKeySTERSXHZHJELLQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.30
Rot. Bonds4

About 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid

4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid (PubChem CID 91778749) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
PubChem CID91778749
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3c([nH]2)CN(C(=O)Cc2ccccn2)CC3)cc1
InChIInChI=1S/C20H18N4O3/c25-18(11-15-3-1-2-9-21-15)24-10-8-16-17(12-24)23-19(22-16)13-4-6-14(7-5-13)20(26)27/h1-7,9H,8,10-12H2,(H,22,23)(H,26,27)
InChIKeySTERSXHZHJELLQ-UHFFFAOYSA-N
XLogP2.30
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid (CID 91778749) is 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3c([nH]2)CN(C(=O)Cc2ccccn2)CC3)cc1.
What is the InChIKey of 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
The InChIKey is STERSXHZHJELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-18(11-15-3-1-2-9-21-15)24-10-8-16-17(12-24)23-19(22-16)13-4-6-14(7-5-13)20(26)27/h1-7,9H,8,10-12H2,(H,22,23)(H,26,27).
What are the key properties of 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid?
4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid has a molecular weight of 362.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-pyridin-2-ylacetyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 91778749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).