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

C36H34Cl2N4O3 — CID 3940727

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 3940727) has the molecular formula C36H34Cl2N4O3 and a molecular weight of 641.60 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 3940727
• Molecular Formula: C36H34Cl2N4O3
• Molecular Weight: 641.60 g/mol
• Exact Mass: 640.20
• IUPAC Name: N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C1=O)NCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C36H34Cl2N4O3/c37-30-16-15-28(32(38)23-30)17-20-39-33(43)24-41-25-42(31-9-5-2-6-10-31)36(35(41)45)18-21-40(22-19-36)34(44)29-13-11-27(12-14-29)26-7-3-1-4-8-26/h1-16,23H,17-22,24-25H2,(H,39,43)
• InChIKey: DDTTTWNVTMIONR-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.60
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 3940727) is N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)C1=O)NCCc1ccc(Cl)cc1Cl.

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

The InChIKey is DDTTTWNVTMIONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O3/c37-30-16-15-28(32(38)23-30)17-20-39-33(43)24-41-25-42(31-9-5-2-6-10-31)36(35(41)45)18-21-40(22-19-36)34(44)29-13-11-27(12-14-29)26-7-3-1-4-8-26/h1-16,23H,17-22,24-25H2,(H,39,43).

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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 641.60 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 3940727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).