N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C22H25N5O2 — CID 121471459

About N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 121471459) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• PubChem CID: 121471459
• Molecular Formula: C22H25N5O2
• Molecular Weight: 391.48 g/mol
• Exact Mass: 391.20
• IUPAC Name: N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
• SMILES: COc1ccc(C[C@@H](NC(=O)N2CC3CC2CN3)c2nc3ccccc3[nH]2)cc1
• InChI: InChI=1S/C22H25N5O2/c1-29-17-8-6-14(7-9-17)10-20(21-24-18-4-2-3-5-19(18)25-21)26-22(28)27-13-15-11-16(27)12-23-15/h2-9,15-16,20,23H,10-13H2,1H3,(H,24,25)(H,26,28)/t15?,16?,20-/m1/s1
• InChIKey: KERLEBAUVQOFMV-ALLBUHFWSA-N
• XLogP: 2.61
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.48
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 121471459) is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is COc1ccc(C[C@@H](NC(=O)N2CC3CC2CN3)c2nc3ccccc3[nH]2)cc1.

What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

The InChIKey is KERLEBAUVQOFMV-ALLBUHFWSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-29-17-8-6-14(7-9-17)10-20(21-24-18-4-2-3-5-19(18)25-21)26-22(28)27-13-15-11-16(27)12-23-15/h2-9,15-16,20,23H,10-13H2,1H3,(H,24,25)(H,26,28)/t15?,16?,20-/m1/s1.

What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 121471459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).