(1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile

C22H22N4O — CID 126493904

About (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile

(1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile (PubChem CID 126493904) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile.

Molecular Properties

• Compound Name: (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile
• PubChem CID: 126493904
• Molecular Formula: C22H22N4O
• Molecular Weight: 358.45 g/mol
• Exact Mass: 358.18
• IUPAC Name: (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile
• SMILES: C[C@]12CCN(C(=O)c3ccc4nc[nH]c4c3)C(CC3=CC(C#N)CC=C31)C2
• InChI: InChI=1S/C22H22N4O/c1-22-6-7-26(21(27)15-3-5-19-20(10-15)25-13-24-19)17(11-22)9-16-8-14(12-23)2-4-18(16)22/h3-5,8,10,13-14,17H,2,6-7,9,11H2,1H3,(H,24,25)/t14?,17?,22-/m1/s1
• InChIKey: DJPLVXRFZFFCBT-UGWBUTRLSA-N
• XLogP: 3.97
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.45
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile?

The IUPAC name of (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile (CID 126493904) is (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile.

What is the SMILES notation for (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile?

The canonical SMILES for (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile is C[C@]12CCN(C(=O)c3ccc4nc[nH]c4c3)C(CC3=CC(C#N)CC=C31)C2.

What is the InChIKey of (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile?

The InChIKey is DJPLVXRFZFFCBT-UGWBUTRLSA-N. The full InChI is InChI=1S/C22H22N4O/c1-22-6-7-26(21(27)15-3-5-19-20(10-15)25-13-24-19)17(11-22)9-16-8-14(12-23)2-4-18(16)22/h3-5,8,10,13-14,17H,2,6-7,9,11H2,1H3,(H,24,25)/t14?,17?,22-/m1/s1.

What are the key properties of (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile?

(1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-10-(3H-benzimidazole-5-carbonyl)-1-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,6-diene-5-carbonitrile is sourced from PubChem (CID 126493904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).