propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H40N2O4 — CID 135206768

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135206768) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135206768
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ncc(-c2ccc(O)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C28H40N2O4/c1-18(2)33-26(32)25(34-27(4,5)6)23-19(3)29-17-22(20-9-11-21(31)12-10-20)24(23)30-15-13-28(7,8)14-16-30/h9-12,17-18,25,31H,13-16H2,1-8H3
• InChIKey: WZSYXEVRVGEHGE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135206768) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-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)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ncc(-c2ccc(O)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is WZSYXEVRVGEHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-18(2)33-26(32)25(34-27(4,5)6)23-19(3)29-17-22(20-9-11-21(31)12-10-20)24(23)30-15-13-28(7,8)14-16-30/h9-12,17-18,25,31H,13-16H2,1-8H3.

What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 468.64 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-hydroxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135206768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).