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

C32H40N4O3 — CID 3543105

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

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3543105) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 3543105
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)C3CCC3)CC2)C1=O)N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C32H40N4O3/c37-29(33-18-14-26(15-19-33)22-25-8-3-1-4-9-25)23-35-24-36(28-12-5-2-6-13-28)32(31(35)39)16-20-34(21-17-32)30(38)27-10-7-11-27/h1-6,8-9,12-13,26-27H,7,10-11,14-24H2
• InChIKey: UMXHFHLZNSPGQZ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 64.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 3543105) is 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)C3CCC3)CC2)C1=O)N1CCC(Cc2ccccc2)CC1.

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

The InChIKey is UMXHFHLZNSPGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c37-29(33-18-14-26(15-19-33)22-25-8-3-1-4-9-25)23-35-24-36(28-12-5-2-6-13-28)32(31(35)39)16-20-34(21-17-32)30(38)27-10-7-11-27/h1-6,8-9,12-13,26-27H,7,10-11,14-24H2.

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

3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 528.70 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-8-(cyclobutanecarbonyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3543105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).