methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C31H32N6O3 — CID 123817298

About methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123817298) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123817298
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5cnc[nH]5)ccc4c3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C31H32N6O3/c1-18(2)28(36-31(39)40-3)30(38)37-12-4-5-27(37)29-34-24-11-10-22(15-25(24)35-29)20-6-7-21-14-23(9-8-19(21)13-20)26-16-32-17-33-26/h6-11,13-18,27-28H,4-5,12H2,1-3H3,(H,32,33)(H,34,35)(H,36,39)
• InChIKey: DGEXXXDBQFQUPQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123817298) is methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1nc2ccc(-c3ccc4cc(-c5cnc[nH]5)ccc4c3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DGEXXXDBQFQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-18(2)28(36-31(39)40-3)30(38)37-12-4-5-27(37)29-34-24-11-10-22(15-25(24)35-29)20-6-7-21-14-23(9-8-19(21)13-20)26-16-32-17-33-26/h6-11,13-18,27-28H,4-5,12H2,1-3H3,(H,32,33)(H,34,35)(H,36,39).

What are the key properties of methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 536.64 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[6-[6-(1H-imidazol-5-yl)naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123817298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).