propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H53FN2O4 — CID 126574130

About propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126574130) has the molecular formula C40H53FN2O4 and a molecular weight of 644.87 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126574130
• Molecular Formula: C40H53FN2O4
• Molecular Weight: 644.87 g/mol
• Exact Mass: 644.40
• IUPAC Name: propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCCCC3)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C40H53FN2O4/c1-27(2)46-38(44)37(47-39(5,6)7)35-29(4)42-28(3)34(36(35)43-24-22-40(23-25-43)20-9-8-10-21-40)31-13-17-33(18-14-31)45-26-19-30-11-15-32(41)16-12-30/h11-18,27,37H,8-10,19-26H2,1-7H3/t37-/m0/s1
• InChIKey: ZDLRMPRPIIEZAI-QNGWXLTQSA-N
• XLogP: 9.48
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.87
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126574130) is propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC3(CCCCC3)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is ZDLRMPRPIIEZAI-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H53FN2O4/c1-27(2)46-38(44)37(47-39(5,6)7)35-29(4)42-28(3)34(36(35)43-24-22-40(23-25-43)20-9-8-10-21-40)31-13-17-33(18-14-31)45-26-19-30-11-15-32(41)16-12-30/h11-18,27,37H,8-10,19-26H2,1-7H3/t37-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 644.87 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[4-(3-azaspiro[5.5]undecan-3-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126574130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).