ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate

C28H32N6O4 — CID 142995982

About ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate

ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 142995982) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 142995982
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate
• SMILES: CC.CCOC(=O)Nc1nc2c(-c3ccc(C(=O)N4CCCC4)cn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
• InChI: InChI=1S/C26H26N6O4.C2H6/c1-3-36-26(35)30-25-28-21-13-18(16-8-11-31(2)22(33)14-16)12-19(23(21)29-25)20-7-6-17(15-27-20)24(34)32-9-4-5-10-32;1-2/h6-8,11-15H,3-5,9-10H2,1-2H3,(H2,28,29,30,35);1-2H3
• InChIKey: MWZOSNKPXLVMED-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate (CID 142995982) is ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate is CC.CCOC(=O)Nc1nc2c(-c3ccc(C(=O)N4CCCC4)cn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1.

What is the InChIKey of ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate?

The InChIKey is MWZOSNKPXLVMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4.C2H6/c1-3-36-26(35)30-25-28-21-13-18(16-8-11-31(2)22(33)14-16)12-19(23(21)29-25)20-7-6-17(15-27-20)24(34)32-9-4-5-10-32;1-2/h6-8,11-15H,3-5,9-10H2,1-2H3,(H2,28,29,30,35);1-2H3.

What are the key properties of ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate?

ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 516.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 142995982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).