propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H53FN2O4 — CID 126574009

About propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126574009) has the molecular formula C40H53FN2O4 and a molecular weight of 644.87 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 126574009
• Molecular Formula: C40H53FN2O4
• Molecular Weight: 644.87 g/mol
• Exact Mass: 644.40
• IUPAC Name: propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]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(CCC3)CC2)c1-c1ccc(OCC(C)(C)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C40H53FN2O4/c1-26(2)46-37(44)36(47-38(5,6)7)34-28(4)42-27(3)33(35(34)43-23-21-40(22-24-43)19-10-20-40)29-11-17-32(18-12-29)45-25-39(8,9)30-13-15-31(41)16-14-30/h11-18,26,36H,10,19-25H2,1-9H3/t36-/m0/s1
• InChIKey: RZSIIMOAWLURLE-BHVANESWSA-N
• XLogP: 9.44
• 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	9.44
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-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126574009) is propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]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-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]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(CCC3)CC2)c1-c1ccc(OCC(C)(C)c2ccc(F)cc2)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is RZSIIMOAWLURLE-BHVANESWSA-N. The full InChI is InChI=1S/C40H53FN2O4/c1-26(2)46-37(44)36(47-38(5,6)7)34-28(4)42-27(3)33(35(34)43-23-21-40(22-24-43)19-10-20-40)29-11-17-32(18-12-29)45-25-39(8,9)30-13-15-31(41)16-14-30/h11-18,26,36H,10,19-25H2,1-9H3/t36-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

propan-2-yl (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 644.87 g/mol, XLogP of 9.44, 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-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)-2-methylpropoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126574009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).