N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C33H39N5O4 — CID 4295021

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

N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 4295021) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 4295021
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: COc1ccccc1CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(C)cc3C)CC2)C1=O
• InChI: InChI=1S/C33H39N5O4/c1-24-13-14-28(25(2)21-24)35-32(41)36-19-16-33(17-20-36)31(40)37(23-38(33)27-10-5-4-6-11-27)22-30(39)34-18-15-26-9-7-8-12-29(26)42-3/h4-14,21H,15-20,22-23H2,1-3H3,(H,34,39)(H,35,41)
• InChIKey: QKEDLGPCRHIZQO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 4295021) is N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is COc1ccccc1CCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccc(C)cc3C)CC2)C1=O.

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

The InChIKey is QKEDLGPCRHIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-24-13-14-28(25(2)21-24)35-32(41)36-19-16-33(17-20-36)31(40)37(23-38(33)27-10-5-4-6-11-27)22-30(39)34-18-15-26-9-7-8-12-29(26)42-3/h4-14,21H,15-20,22-23H2,1-3H3,(H,34,39)(H,35,41).

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

N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).