3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

C29H39N5O2 — CID 133068479

About 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one

3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (PubChem CID 133068479) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• PubChem CID: 133068479
• Molecular Formula: C29H39N5O2
• Molecular Weight: 489.66 g/mol
• Exact Mass: 489.31
• IUPAC Name: 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccccc21
• InChI: InChI=1S/C29H39N5O2/c1-20(2)17-27(35)34-14-8-13-32(5)15-16-33(19-23-9-6-7-10-26(23)34)29(36)22-11-12-24-25(18-22)31-28(30-24)21(3)4/h6-7,9-12,18,20-21H,8,13-17,19H2,1-5H3,(H,30,31)
• InChIKey: GQLFLYUIAWWZPM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.66
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one (CID 133068479) is 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one.

What is the SMILES notation for 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The canonical SMILES for 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is CC(C)CC(=O)N1CCCN(C)CCN(C(=O)c2ccc3nc(C(C)C)[nH]c3c2)Cc2ccccc21.

What is the InChIKey of 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

The InChIKey is GQLFLYUIAWWZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20(2)17-27(35)34-14-8-13-32(5)15-16-33(19-23-9-6-7-10-26(23)34)29(36)22-11-12-24-25(18-22)31-28(30-24)21(3)4/h6-7,9-12,18,20-21H,8,13-17,19H2,1-5H3,(H,30,31).

What are the key properties of 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one?

3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one has a molecular weight of 489.66 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[6-methyl-9-(2-propan-2-yl-3H-benzimidazole-5-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]butan-1-one is sourced from PubChem (CID 133068479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).