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

C31H48N4O3 — CID 146373342

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-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-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146373342) has the molecular formula C31H48N4O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-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-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 146373342
• Molecular Formula: C31H48N4O3
• Molecular Weight: 524.75 g/mol
• Exact Mass: 524.37
• IUPAC Name: propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ncc(-c2ccc(NCC(C)C)nc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C31H48N4O3/c1-20(2)17-33-25-12-11-23(18-34-25)24-19-32-22(5)26(27(24)35-15-13-31(9,10)14-16-35)28(38-30(6,7)8)29(36)37-21(3)4/h11-12,18-21,28H,13-17H2,1-10H3,(H,33,34)
• InChIKey: DDTSUZKZMVEGLL-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.75
LogP ≤ 5	6.95
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-methyl-5-[6-(2-methylpropylamino)-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-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146373342) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-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-(2-methylpropylamino)-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-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ncc(-c2ccc(NCC(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-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is DDTSUZKZMVEGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N4O3/c1-20(2)17-33-25-12-11-23(18-34-25)24-19-32-22(5)26(27(24)35-15-13-31(9,10)14-16-35)28(38-30(6,7)8)29(36)37-21(3)4/h11-12,18-21,28H,13-17H2,1-10H3,(H,33,34).

What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-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-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 524.75 g/mol, XLogP of 6.95, 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-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146373342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).