propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H48N4O4 — CID 134607682

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 134607682) has the molecular formula C36H48N4O4 and a molecular weight of 600.80 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 134607682
• Molecular Formula: C36H48N4O4
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.37
• IUPAC Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc(C(=O)NCc2ccccn2)cc1
• InChI: InChI=1S/C36H48N4O4/c1-23(2)43-34(42)32(44-35(5,6)7)30-25(4)39-24(3)29(31(30)40-20-17-36(8,9)18-21-40)26-13-15-27(16-14-26)33(41)38-22-28-12-10-11-19-37-28/h10-16,19,23,32H,17-18,20-22H2,1-9H3,(H,38,41)
• InChIKey: KSZZZAACKWSAPD-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.80
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 134607682) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc(C(=O)NCc2ccccn2)cc1.

What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is KSZZZAACKWSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O4/c1-23(2)43-34(42)32(44-35(5,6)7)30-25(4)39-24(3)29(31(30)40-20-17-36(8,9)18-21-40)26-13-15-27(16-14-26)33(41)38-22-28-12-10-11-19-37-28/h10-16,19,23,32H,17-18,20-22H2,1-9H3,(H,38,41).

What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 600.80 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[4-(pyridin-2-ylmethylcarbamoyl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 134607682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).