2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C32H32N8O2 — CID 67910307

About 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 67910307) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 67910307
• Molecular Formula: C32H32N8O2
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.26
• IUPAC Name: 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: CCCCc1nc2ccc(N3C(=O)C4CCCCC4C3=O)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C32H32N8O2/c1-2-3-12-27-33-26-17-18-28(40-31(41)24-10-6-7-11-25(24)32(40)42)34-30(26)39(27)19-20-13-15-21(16-14-20)22-8-4-5-9-23(22)29-35-37-38-36-29/h4-5,8-9,13-18,24-25H,2-3,6-7,10-12,19H2,1H3,(H,35,36,37,38)
• InChIKey: ZBMBRAKFCYCWCM-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 67910307) is 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CCCCc1nc2ccc(N3C(=O)C4CCCCC4C3=O)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is ZBMBRAKFCYCWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-2-3-12-27-33-26-17-18-28(40-31(41)24-10-6-7-11-25(24)32(40)42)34-30(26)39(27)19-20-13-15-21(16-14-20)22-8-4-5-9-23(22)29-35-37-38-36-29/h4-5,8-9,13-18,24-25H,2-3,6-7,10-12,19H2,1H3,(H,35,36,37,38).

What are the key properties of 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 560.66 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridin-5-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 67910307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).