2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

C19H25N3O — CID 126543000

About 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one

2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one (PubChem CID 126543000) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
• PubChem CID: 126543000
• Molecular Formula: C19H25N3O
• Molecular Weight: 311.43 g/mol
• Exact Mass: 311.20
• IUPAC Name: 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one
• SMILES: Cc1ccc2nc([C@]3(C)C4CCC(C4)N3C(=O)C(C)C)[nH]c2c1
• InChI: InChI=1S/C19H25N3O/c1-11(2)17(23)22-14-7-6-13(10-14)19(22,4)18-20-15-8-5-12(3)9-16(15)21-18/h5,8-9,11,13-14H,6-7,10H2,1-4H3,(H,20,21)/t13?,14?,19-/m0/s1
• InChIKey: ZBGNHSOSRLATNG-MHVYXZCWSA-N
• XLogP: 3.75
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.43
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one (CID 126543000) is 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one is Cc1ccc2nc([C@]3(C)C4CCC(C4)N3C(=O)C(C)C)[nH]c2c1.

What is the InChIKey of 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?

The InChIKey is ZBGNHSOSRLATNG-MHVYXZCWSA-N. The full InChI is InChI=1S/C19H25N3O/c1-11(2)17(23)22-14-7-6-13(10-14)19(22,4)18-20-15-8-5-12(3)9-16(15)21-18/h5,8-9,11,13-14H,6-7,10H2,1-4H3,(H,20,21)/t13?,14?,19-/m0/s1.

What are the key properties of 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one?

2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one has a molecular weight of 311.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3S)-3-methyl-3-(6-methyl-1H-benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]propan-1-one is sourced from PubChem (CID 126543000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).