cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate

C30H39N5O4 — CID 139566701

About cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate

cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate (PubChem CID 139566701) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate.

Molecular Properties

• Compound Name: cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate
• PubChem CID: 139566701
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate
• SMILES: CCC(NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2C1CCCN(C(C)=O)C1)C(=O)OC1CCC1
• InChI: InChI=1S/C30H39N5O4/c1-5-25(30(38)39-24-9-6-10-24)31-16-21-11-12-27-26(15-21)32-28(22-14-19(2)29(37)33(4)17-22)35(27)23-8-7-13-34(18-23)20(3)36/h11-12,14-15,17,23-25,31H,5-10,13,16,18H2,1-4H3
• InChIKey: MUDUYCAHDUGQTL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate?

The IUPAC name of cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate (CID 139566701) is cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate.

What is the SMILES notation for cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate?

The canonical SMILES for cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate is CCC(NCc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2C1CCCN(C(C)=O)C1)C(=O)OC1CCC1.

What is the InChIKey of cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate?

The InChIKey is MUDUYCAHDUGQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-5-25(30(38)39-24-9-6-10-24)31-16-21-11-12-27-26(15-21)32-28(22-14-19(2)29(37)33(4)17-22)35(27)23-8-7-13-34(18-23)20(3)36/h11-12,14-15,17,23-25,31H,5-10,13,16,18H2,1-4H3.

What are the key properties of cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate?

cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate has a molecular weight of 533.67 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[[1-(1-acetylpiperidin-3-yl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-5-yl]methylamino]butanoate is sourced from PubChem (CID 139566701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).