6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one

C31H30N8O — CID 67698006

About 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one

6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one (PubChem CID 67698006) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one
• PubChem CID: 67698006
• Molecular Formula: C31H30N8O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.25
• IUPAC Name: 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one
• SMILES: CCCCc1nc2cc(-c3ccc(C)c(=O)[nH]3)c(C)nc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C31H30N8O/c1-4-5-11-28-33-27-17-24(26-15-12-19(2)31(40)34-26)20(3)32-30(27)39(28)18-21-13-14-23(22-9-7-6-8-10-22)25(16-21)29-35-37-38-36-29/h6-10,12-17H,4-5,11,18H2,1-3H3,(H,34,40)(H,35,36,37,38)
• InChIKey: KCTIHHJUEBEFPV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one?

The IUPAC name of 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one (CID 67698006) is 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one.

What is the SMILES notation for 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one?

The canonical SMILES for 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one is CCCCc1nc2cc(-c3ccc(C)c(=O)[nH]3)c(C)nc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1.

What is the InChIKey of 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one?

The InChIKey is KCTIHHJUEBEFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-4-5-11-28-33-27-17-24(26-15-12-19(2)31(40)34-26)20(3)32-30(27)39(28)18-21-13-14-23(22-9-7-6-8-10-22)25(16-21)29-35-37-38-36-29/h6-10,12-17H,4-5,11,18H2,1-3H3,(H,34,40)(H,35,36,37,38).

What are the key properties of 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one?

6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one has a molecular weight of 530.64 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-butyl-5-methyl-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]-3-methyl-1H-pyridin-2-one is sourced from PubChem (CID 67698006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).