2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide

C34H40N4O3 — CID 3608716

About 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide

2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 3608716) has the molecular formula C34H40N4O3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 3608716
• Molecular Formula: C34H40N4O3
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.31
• IUPAC Name: 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccccc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C34H40N4O3/c1-33(2,3)28-16-14-27(15-17-28)31(40)36-22-19-34(20-23-36)32(41)37(25-38(34)29-12-8-5-9-13-29)24-30(39)35-21-18-26-10-6-4-7-11-26/h4-17H,18-25H2,1-3H3,(H,35,39)
• InChIKey: LDVMJHZGHFVCLN-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide (CID 3608716) is 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccccc2)CN3c2ccccc2)cc1.

What is the InChIKey of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is LDVMJHZGHFVCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O3/c1-33(2,3)28-16-14-27(15-17-28)31(40)36-22-19-34(20-23-36)32(41)37(25-38(34)29-12-8-5-9-13-29)24-30(39)35-21-18-26-10-6-4-7-11-26/h4-17H,18-25H2,1-3H3,(H,35,39).

What are the key properties of 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide?

2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 552.72 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-tert-butylbenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3608716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).