N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C31H32N4O5 — CID 20694910

About N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 20694910) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 20694910
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)C5CC6CCC5C6)cc4[nH]3)cc2)cc(OC)c1OC
• InChI: InChI=1S/C31H32N4O5/c1-38-26-14-20(15-27(39-2)28(26)40-3)30(36)32-21-8-6-18(7-9-21)29-34-24-11-10-22(16-25(24)35-29)33-31(37)23-13-17-4-5-19(23)12-17/h6-11,14-17,19,23H,4-5,12-13H2,1-3H3,(H,32,36)(H,33,37)(H,34,35)
• InChIKey: UGWPOAXNPIMQDS-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (CID 20694910) is N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is COc1cc(C(=O)Nc2ccc(-c3nc4ccc(NC(=O)C5CC6CCC5C6)cc4[nH]3)cc2)cc(OC)c1OC.

What is the InChIKey of N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is UGWPOAXNPIMQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-38-26-14-20(15-27(39-2)28(26)40-3)30(36)32-21-8-6-18(7-9-21)29-34-24-11-10-22(16-25(24)35-29)33-31(37)23-13-17-4-5-19(23)12-17/h6-11,14-17,19,23H,4-5,12-13H2,1-3H3,(H,32,36)(H,33,37)(H,34,35).

What are the key properties of N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?

N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 540.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]-3H-benzimidazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 20694910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).