N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

C35H38N4O6S — CID 4620129

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (PubChem CID 4620129) has the molecular formula C35H38N4O6S and a molecular weight of 642.78 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• PubChem CID: 4620129
• Molecular Formula: C35H38N4O6S
• Molecular Weight: 642.78 g/mol
• Exact Mass: 642.25
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide
• SMILES: COc1ccc(CCNC(=O)CN2CN(c3ccccc3)C3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C35H38N4O6S/c1-44-31-15-12-26(22-32(31)45-2)16-19-36-33(40)24-37-25-39(29-10-4-3-5-11-29)35(34(37)41)17-20-38(21-18-35)46(42,43)30-14-13-27-8-6-7-9-28(27)23-30/h3-15,22-23H,16-21,24-25H2,1-2H3,(H,36,40)
• InChIKey: CJYYNQUCRNKJIT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.78
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide (CID 4620129) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is COc1ccc(CCNC(=O)CN2CN(c3ccccc3)C3(CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)C2=O)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

The InChIKey is CJYYNQUCRNKJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S/c1-44-31-15-12-26(22-32(31)45-2)16-19-36-33(40)24-37-25-39(29-10-4-3-5-11-29)35(34(37)41)17-20-38(21-18-35)46(42,43)30-14-13-27-8-6-7-9-28(27)23-30/h3-15,22-23H,16-21,24-25H2,1-2H3,(H,36,40).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 642.78 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(8-naphthalen-2-ylsulfonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 4620129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).