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

C39H55N3O5 — CID 146282088

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

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 146282088) has the molecular formula C39H55N3O5 and a molecular weight of 645.89 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 146282088
• Molecular Formula: C39H55N3O5
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.41
• IUPAC Name: propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCCC(COCc1ccccc1)Oc1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)nc1
• InChI: InChI=1S/C39H55N3O5/c1-10-14-31(26-44-25-29-15-12-11-13-16-29)46-30-17-18-33(41-23-30)32-24-40-28(4)34(35(32)42-21-19-39(8,9)20-22-42)36(47-38(5,6)7)37(43)45-27(2)3/h11-13,15-18,23-24,27,31,36H,10,14,19-22,25-26H2,1-9H3/t31?,36-/m0/s1
• InChIKey: PCAFBUKZZHZKCA-TVQXPHSOSA-N
• XLogP: 8.65
• TPSA: 83.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 146282088) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCCC(COCc1ccccc1)Oc1ccc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c2N2CCC(C)(C)CC2)nc1.

What is the InChIKey of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is PCAFBUKZZHZKCA-TVQXPHSOSA-N. The full InChI is InChI=1S/C39H55N3O5/c1-10-14-31(26-44-25-29-15-12-11-13-16-29)46-30-17-18-33(41-23-30)32-24-40-28(4)34(35(32)42-21-19-39(8,9)20-22-42)36(47-38(5,6)7)37(43)45-27(2)3/h11-13,15-18,23-24,27,31,36H,10,14,19-22,25-26H2,1-9H3/t31?,36-/m0/s1.

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

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 645.89 g/mol, XLogP of 8.65, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(1-phenylmethoxypentan-2-yloxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 146282088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).