propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C36H48FN3O4 — CID 135207357

About propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 135207357) has the molecular formula C36H48FN3O4 and a molecular weight of 605.80 g/mol. Its IUPAC name is propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 135207357
• Molecular Formula: C36H48FN3O4
• Molecular Weight: 605.80 g/mol
• Exact Mass: 605.36
• IUPAC Name: propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(N)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H48FN3O4/c1-23(2)43-34(41)32(44-35(4,5)6)30-31(40-20-18-36(7,8)19-21-40)29(24(3)39-33(30)38)26-11-15-28(16-12-26)42-22-17-25-9-13-27(37)14-10-25/h9-16,23,32H,17-22H2,1-8H3,(H2,38,39)
• InChIKey: WBNNWEYADISOPE-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.80
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 135207357) is propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(N)c(C(OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is WBNNWEYADISOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN3O4/c1-23(2)43-34(41)32(44-35(4,5)6)30-31(40-20-18-36(7,8)19-21-40)29(24(3)39-33(30)38)26-11-15-28(16-12-26)42-22-17-25-9-13-27(37)14-10-25/h9-16,23,32H,17-22H2,1-8H3,(H2,38,39).

What are the key properties of propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 605.80 g/mol, XLogP of 7.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[2-amino-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 135207357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).