2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

C36H51ClN4O4 — CID 153377803

About 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate

2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (PubChem CID 153377803) has the molecular formula C36H51ClN4O4 and a molecular weight of 639.28 g/mol. Its IUPAC name is 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
• PubChem CID: 153377803
• Molecular Formula: C36H51ClN4O4
• Molecular Weight: 639.28 g/mol
• Exact Mass: 638.36
• IUPAC Name: 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
• SMILES: CC(C)(C)O.Cc1ncc(-c2ccc(N(C)CCOc3ccc(Cl)cc3)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
• InChI: InChI=1S/C32H41ClN4O3.C4H10O/c1-22(2)40-30(38)19-27-23(3)34-21-28(31(27)37-15-13-32(4,5)14-16-37)24-7-12-29(35-20-24)36(6)17-18-39-26-10-8-25(33)9-11-26;1-4(2,3)5/h7-12,20-22H,13-19H2,1-6H3;5H,1-3H3
• InChIKey: WQXZDLVQNZIZJN-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.28
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?

The IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate (CID 153377803) is 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate.

What is the SMILES notation for 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?

The canonical SMILES for 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is CC(C)(C)O.Cc1ncc(-c2ccc(N(C)CCOc3ccc(Cl)cc3)nc2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.

What is the InChIKey of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?

The InChIKey is WQXZDLVQNZIZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN4O3.C4H10O/c1-22(2)40-30(38)19-27-23(3)34-21-28(31(27)37-15-13-32(4,5)14-16-37)24-7-12-29(35-20-24)36(6)17-18-39-26-10-8-25(33)9-11-26;1-4(2,3)5/h7-12,20-22H,13-19H2,1-6H3;5H,1-3H3.

What are the key properties of 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate?

2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate has a molecular weight of 639.28 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropan-2-ol;propan-2-yl 2-[5-[6-[2-(4-chlorophenoxy)ethyl-methylamino]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 153377803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).