3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C31H35N5O3 — CID 3619703

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

3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 3619703) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3619703
• Molecular Formula: C31H35N5O3
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.27
• IUPAC Name: 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
• SMILES: CCc1ccc(NC(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCc2ccccc2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C31H35N5O3/c1-2-24-13-15-26(16-14-24)33-30(39)34-19-17-31(18-20-34)29(38)35(23-36(31)27-11-7-4-8-12-27)22-28(37)32-21-25-9-5-3-6-10-25/h3-16H,2,17-23H2,1H3,(H,32,37)(H,33,39)
• InChIKey: WKGBTDAKNGNKNB-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 84.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 3619703) is 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

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

The canonical SMILES for 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CCc1ccc(NC(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCc2ccccc2)CN3c2ccccc2)cc1.

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

The InChIKey is WKGBTDAKNGNKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-2-24-13-15-26(16-14-24)33-30(39)34-19-17-31(18-20-34)29(38)35(23-36(31)27-11-7-4-8-12-27)22-28(37)32-21-25-9-5-3-6-10-25/h3-16H,2,17-23H2,1H3,(H,32,37)(H,33,39).

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

3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzylamino)-2-oxoethyl]-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3619703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).