1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide

C32H34N4O5 — CID 98194424

About 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide

1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide (PubChem CID 98194424) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide
• PubChem CID: 98194424
• Molecular Formula: C32H34N4O5
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide
• SMILES: CCc1ccccc1NC(=O)Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21
• InChI: InChI=1S/C32H34N4O5/c1-2-23-11-6-7-13-27(23)34-29(37)21-35-28-19-24(30(38)33-17-16-22-9-4-3-5-10-22)14-15-26(28)31(39)36(32(35)40)20-25-12-8-18-41-25/h3-7,9-11,13-15,19,25H,2,8,12,16-18,20-21H2,1H3,(H,33,38)(H,34,37)/t25-/m0/s1
• InChIKey: NPOHMNIJBZSDLZ-VWLOTQADSA-N
• XLogP: 3.52
• TPSA: 111.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide?

The IUPAC name of 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide (CID 98194424) is 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide.

What is the SMILES notation for 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide?

The canonical SMILES for 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide is CCc1ccccc1NC(=O)Cn1c(=O)n(C[C@@H]2CCCO2)c(=O)c2ccc(C(=O)NCCc3ccccc3)cc21.

What is the InChIKey of 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide?

The InChIKey is NPOHMNIJBZSDLZ-VWLOTQADSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-2-23-11-6-7-13-27(23)34-29(37)21-35-28-19-24(30(38)33-17-16-22-9-4-3-5-10-22)14-15-26(28)31(39)36(32(35)40)20-25-12-8-18-41-25/h3-7,9-11,13-15,19,25H,2,8,12,16-18,20-21H2,1H3,(H,33,38)(H,34,37)/t25-/m0/s1.

What are the key properties of 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide?

1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide has a molecular weight of 554.65 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-ethylanilino)-2-oxoethyl]-2,4-dioxo-3-[[(2S)-oxolan-2-yl]methyl]-N-(2-phenylethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 98194424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).