3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C36H42N4O5 — CID 42772738

About 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 42772738) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 42772738
• Molecular Formula: C36H42N4O5
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.32
• IUPAC Name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: COc1cc(OC)cc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(Cc4ccccc4)CC2)CN3c2ccccc2)c1
• InChI: InChI=1S/C36H42N4O5/c1-44-31-22-29(23-32(24-31)45-2)34(42)38-19-15-36(16-20-38)35(43)39(26-40(36)30-11-7-4-8-12-30)25-33(41)37-17-13-28(14-18-37)21-27-9-5-3-6-10-27/h3-12,22-24,28H,13-21,25-26H2,1-2H3
• InChIKey: GALKBVUTILMKIC-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 82.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 42772738) is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is COc1cc(OC)cc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(Cc4ccccc4)CC2)CN3c2ccccc2)c1.

What is the InChIKey of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is GALKBVUTILMKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-44-31-22-29(23-32(24-31)45-2)34(42)38-19-15-36(16-20-38)35(43)39(26-40(36)30-11-7-4-8-12-30)25-33(41)37-17-13-28(14-18-37)21-27-9-5-3-6-10-27/h3-12,22-24,28H,13-21,25-26H2,1-2H3.

What are the key properties of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 610.76 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(3,5-dimethoxybenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 42772738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).