3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one

C30H28N8O — CID 67789638

About 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one

3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one (PubChem CID 67789638) has the molecular formula C30H28N8O and a molecular weight of 516.61 g/mol. Its IUPAC name is 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one
• PubChem CID: 67789638
• Molecular Formula: C30H28N8O
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.24
• IUPAC Name: 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one
• SMILES: CC1(C)CC(=O)NN=C1c1ccc2c(c1)nc(C1CC1)n2Cc1ccccc1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C30H28N8O/c1-30(2)16-26(39)32-33-27(30)19-13-14-25-24(15-19)31-29(18-11-12-18)38(25)17-20-7-3-4-8-21(20)22-9-5-6-10-23(22)28-34-36-37-35-28/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,32,39)(H,34,35,36,37)
• InChIKey: XONWHMYVFAWGAW-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one?

The IUPAC name of 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one (CID 67789638) is 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one.

What is the SMILES notation for 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one?

The canonical SMILES for 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one is CC1(C)CC(=O)NN=C1c1ccc2c(c1)nc(C1CC1)n2Cc1ccccc1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one?

The InChIKey is XONWHMYVFAWGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O/c1-30(2)16-26(39)32-33-27(30)19-13-14-25-24(15-19)31-29(18-11-12-18)38(25)17-20-7-3-4-8-21(20)22-9-5-6-10-23(22)28-34-36-37-35-28/h3-10,13-15,18H,11-12,16-17H2,1-2H3,(H,32,39)(H,34,35,36,37).

What are the key properties of 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one?

3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one has a molecular weight of 516.61 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-1-[[2-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-4,4-dimethyl-1,5-dihydropyridazin-6-one is sourced from PubChem (CID 67789638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).