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

C31H47N3O5 — CID 153377841

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

2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate (PubChem CID 153377841) has the molecular formula C31H47N3O5 and a molecular weight of 541.73 g/mol. Its IUPAC name is 2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: 2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate
• PubChem CID: 153377841
• Molecular Formula: C31H47N3O5
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.35
• IUPAC Name: 2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate
• SMILES: CC(C)(C)O.CCC(=O)COc1ccc(-c2cnc(C)c(CC(=O)OC(C)C)c2N2CCC(C)(C)CC2)nc1
• InChI: InChI=1S/C27H37N3O4.C4H10O/c1-7-20(31)17-33-21-8-9-24(29-15-21)23-16-28-19(4)22(14-25(32)34-18(2)3)26(23)30-12-10-27(5,6)11-13-30;1-4(2,3)5/h8-9,15-16,18H,7,10-14,17H2,1-6H3;5H,1-3H3
• InChIKey: RMLSWZKFXTVOOU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	5.71
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-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate?

The IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate (CID 153377841) is 2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate.

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

The canonical SMILES for 2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate is CC(C)(C)O.CCC(=O)COc1ccc(-c2cnc(C)c(CC(=O)OC(C)C)c2N2CCC(C)(C)CC2)nc1.

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

The InChIKey is RMLSWZKFXTVOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4.C4H10O/c1-7-20(31)17-33-21-8-9-24(29-15-21)23-16-28-19(4)22(14-25(32)34-18(2)3)26(23)30-12-10-27(5,6)11-13-30;1-4(2,3)5/h8-9,15-16,18H,7,10-14,17H2,1-6H3;5H,1-3H3.

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

2-methylpropan-2-ol;propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate has a molecular weight of 541.73 g/mol, XLogP of 5.71, 9 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-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-oxobutoxy)-2-pyridinyl]-3-pyridinyl]acetate is sourced from PubChem (CID 153377841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).