propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C32H47N3O3 — CID 135207280

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135207280) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135207280
• Molecular Formula: C32H47N3O3
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.36
• IUPAC Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ncc(-c2ccc(/C=C/C(C)C)nc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C32H47N3O3/c1-21(2)11-13-25-14-12-24(19-34-25)26-20-33-23(5)27(28(26)35-17-15-32(9,10)16-18-35)29(38-31(6,7)8)30(36)37-22(3)4/h11-14,19-22,29H,15-18H2,1-10H3/b13-11+
• InChIKey: OLAWWGOCZKMCMS-ACCUITESSA-N
• XLogP: 7.56
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135207280) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-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-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ncc(-c2ccc(/C=C/C(C)C)nc2)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)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is OLAWWGOCZKMCMS-ACCUITESSA-N. The full InChI is InChI=1S/C32H47N3O3/c1-21(2)11-13-25-14-12-24(19-34-25)26-20-33-23(5)27(28(26)35-17-15-32(9,10)16-18-35)29(38-31(6,7)8)30(36)37-22(3)4/h11-14,19-22,29H,15-18H2,1-10H3/b13-11+.

What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 521.75 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 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)-2-methyl-5-[6-[(E)-3-methylbut-1-enyl]-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135207280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).