N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C31H36N4O2 — CID 142169407

About N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 142169407) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 142169407
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: CC1CC12CCCCC2NC(=O)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4C5)cc3[nH]2)cc1
• InChI: InChI=1S/C31H36N4O2/c1-18-17-31(18)13-3-2-4-27(31)35-29(36)21-9-7-20(8-10-21)28-33-25-12-11-23(16-26(25)34-28)32-30(37)24-15-19-5-6-22(24)14-19/h7-12,16,18-19,22,24,27H,2-6,13-15,17H2,1H3,(H,32,37)(H,33,34)(H,35,36)
• InChIKey: WXZQNPHSDHMPCQ-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 142169407) is N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is CC1CC12CCCCC2NC(=O)c1ccc(-c2nc3ccc(NC(=O)C4CC5CCC4C5)cc3[nH]2)cc1.

What is the InChIKey of N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is WXZQNPHSDHMPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-18-17-31(18)13-3-2-4-27(31)35-29(36)21-9-7-20(8-10-21)28-33-25-12-11-23(16-26(25)34-28)32-30(37)24-15-19-5-6-22(24)14-19/h7-12,16,18-19,22,24,27H,2-6,13-15,17H2,1H3,(H,32,37)(H,33,34)(H,35,36).

What are the key properties of N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 496.66 g/mol, XLogP of 6.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-methylspiro[2.5]octan-8-yl)carbamoyl]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 142169407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).