N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide

C33H31ClN6O6 — CID 87113057

About N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 87113057) has the molecular formula C33H31ClN6O6 and a molecular weight of 643.10 g/mol. Its IUPAC name is N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• PubChem CID: 87113057
• Molecular Formula: C33H31ClN6O6
• Molecular Weight: 643.10 g/mol
• Exact Mass: 642.20
• IUPAC Name: N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
• SMILES: COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)c(N=O)cc2Cl)CC1
• InChI: InChI=1S/C33H31ClN6O6/c1-20-30(31(37-46-20)23-6-3-4-7-28(23)45-2)33(43)39-16-14-38(15-17-39)27-19-25(26(36-44)18-24(27)34)35-32(42)21-9-11-22(12-10-21)40-13-5-8-29(40)41/h3-4,6-7,9-12,18-19H,5,8,13-17H2,1-2H3,(H,35,42)
• InChIKey: GAMCGSRTOUARFD-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 137.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.10
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide?

The IUPAC name of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 87113057) is N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

What is the SMILES notation for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide?

The canonical SMILES for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide is COc1ccccc1-c1noc(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)c(N=O)cc2Cl)CC1.

What is the InChIKey of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide?

The InChIKey is GAMCGSRTOUARFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN6O6/c1-20-30(31(37-46-20)23-6-3-4-7-28(23)45-2)33(43)39-16-14-38(15-17-39)27-19-25(26(36-44)18-24(27)34)35-32(42)21-9-11-22(12-10-21)40-13-5-8-29(40)41/h3-4,6-7,9-12,18-19H,5,8,13-17H2,1-2H3,(H,35,42).

What are the key properties of N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide?

N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 643.10 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-5-[4-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-2-nitrosophenyl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 87113057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).