N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C31H30N4O2 — CID 10228230

About N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide

N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 10228230) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 10228230
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc3[nH]2)cc1)C1CC2CCC1C2
• InChI: InChI=1S/C31H30N4O2/c36-30(25-15-18-6-7-21(25)14-18)32-22-10-8-20(9-11-22)29-34-27-13-12-23(16-28(27)35-29)33-31(37)26-17-24(26)19-4-2-1-3-5-19/h1-5,8-13,16,18,21,24-26H,6-7,14-15,17H2,(H,32,36)(H,33,37)(H,34,35)/t18?,21?,24-,25?,26+/m0/s1
• InChIKey: XYVLDXQHBHELEH-UHMKGZHJSA-N
• XLogP: 6.35
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 10228230) is N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc(-c2nc3ccc(NC(=O)[C@@H]4C[C@H]4c4ccccc4)cc3[nH]2)cc1)C1CC2CCC1C2.

What is the InChIKey of N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is XYVLDXQHBHELEH-UHMKGZHJSA-N. The full InChI is InChI=1S/C31H30N4O2/c36-30(25-15-18-6-7-21(25)14-18)32-22-10-8-20(9-11-22)29-34-27-13-12-23(16-28(27)35-29)33-31(37)26-17-24(26)19-4-2-1-3-5-19/h1-5,8-13,16,18,21,24-26H,6-7,14-15,17H2,(H,32,36)(H,33,37)(H,34,35)/t18?,21?,24-,25?,26+/m0/s1.

What are the key properties of N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide?

N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]-1H-benzimidazol-2-yl]phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 10228230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).