benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H37BrN2O3 — CID 142743640

About benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 142743640) has the molecular formula C28H37BrN2O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 142743640
• Molecular Formula: C28H37BrN2O3
• Molecular Weight: 529.52 g/mol
• Exact Mass: 528.20
• IUPAC Name: benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)OCc2ccccc2)c(N2CCC3(CCC3)CC2)c1Br
• InChI: InChI=1S/C28H37BrN2O3/c1-19-22(25(34-27(3,4)5)26(32)33-18-21-10-7-6-8-11-21)24(23(29)20(2)30-19)31-16-14-28(15-17-31)12-9-13-28/h6-8,10-11,25H,9,12-18H2,1-5H3
• InChIKey: MSUBUWLKHBLAOH-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.52
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 142743640) is benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c(C(OC(C)(C)C)C(=O)OCc2ccccc2)c(N2CCC3(CCC3)CC2)c1Br.

What is the InChIKey of benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is MSUBUWLKHBLAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BrN2O3/c1-19-22(25(34-27(3,4)5)26(32)33-18-21-10-7-6-8-11-21)24(23(29)20(2)30-19)31-16-14-28(15-17-31)12-9-13-28/h6-8,10-11,25H,9,12-18H2,1-5H3.

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

benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 529.52 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-bromo-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 142743640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).