N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C31H35N5O4 — CID 3522831

About N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3522831) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3522831
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: COc1ccc(NC(=O)N2CCC3(CC2)C(=O)N(CC(=O)NC(C)c2ccccc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C31H35N5O4/c1-23(24-9-5-3-6-10-24)32-28(37)21-35-22-36(26-11-7-4-8-12-26)31(29(35)38)17-19-34(20-18-31)30(39)33-25-13-15-27(40-2)16-14-25/h3-16,23H,17-22H2,1-2H3,(H,32,37)(H,33,39)
• InChIKey: UNRVNBZUHTUCJG-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3522831) is N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is COc1ccc(NC(=O)N2CCC3(CC2)C(=O)N(CC(=O)NC(C)c2ccccc2)CN3c2ccccc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

The InChIKey is UNRVNBZUHTUCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-23(24-9-5-3-6-10-24)32-28(37)21-35-22-36(26-11-7-4-8-12-26)31(29(35)38)17-19-34(20-18-31)30(39)33-25-13-15-27(40-2)16-14-25/h3-16,23H,17-22H2,1-2H3,(H,32,37)(H,33,39).

What are the key properties of N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?

N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-4-oxo-3-[2-oxo-2-(1-phenylethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3522831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).