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

C32H49N3O3 — CID 146373655

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

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146373655) has the molecular formula C32H49N3O3 and a molecular weight of 523.76 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-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-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 146373655
• Molecular Formula: C32H49N3O3
• Molecular Weight: 523.76 g/mol
• Exact Mass: 523.38
• IUPAC Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ncc(-c2cncc(CCC(C)C)c2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C32H49N3O3/c1-21(2)11-12-24-17-25(19-33-18-24)26-20-34-23(5)27(28(26)35-15-13-32(9,10)14-16-35)29(38-31(6,7)8)30(36)37-22(3)4/h17-22,29H,11-16H2,1-10H3
• InChIKey: JCXJTAXYYPFKAR-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	7.47
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-[5-(3-methylbutyl)-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-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146373655) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-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-[5-(3-methylbutyl)-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-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ncc(-c2cncc(CCC(C)C)c2)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-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is JCXJTAXYYPFKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O3/c1-21(2)11-12-24-17-25(19-33-18-24)26-20-34-23(5)27(28(26)35-15-13-32(9,10)14-16-35)29(38-31(6,7)8)30(36)37-22(3)4/h17-22,29H,11-16H2,1-10H3.

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

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 523.76 g/mol, XLogP of 7.47, 9 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-[5-(3-methylbutyl)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).