2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide

C28H23ClN8O4 — CID 175282071

About 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide

2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide (PubChem CID 175282071) has the molecular formula C28H23ClN8O4 and a molecular weight of 571.00 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
• PubChem CID: 175282071
• Molecular Formula: C28H23ClN8O4
• Molecular Weight: 571.00 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide
• SMILES: O=C1NCc2ccc(NC(=O)C(Cc3ccccc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc21
• InChI: InChI=1S/C28H23ClN8O4/c29-19-7-9-22(37-16-31-33-34-37)23(13-19)35-10-11-36(28(41)27(35)40)24(12-17-4-2-1-3-5-17)26(39)32-20-8-6-18-15-30-25(38)21(18)14-20/h1-9,13-14,16,24H,10-12,15H2,(H,30,38)(H,32,39)
• InChIKey: CENQQQXWOMYUFH-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.00
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?

The IUPAC name of 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide (CID 175282071) is 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide.

What is the SMILES notation for 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?

The canonical SMILES for 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide is O=C1NCc2ccc(NC(=O)C(Cc3ccccc3)N3CCN(c4cc(Cl)ccc4-n4cnnn4)C(=O)C3=O)cc21.

What is the InChIKey of 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?

The InChIKey is CENQQQXWOMYUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN8O4/c29-19-7-9-22(37-16-31-33-34-37)23(13-19)35-10-11-36(28(41)27(35)40)24(12-17-4-2-1-3-5-17)26(39)32-20-8-6-18-15-30-25(38)21(18)14-20/h1-9,13-14,16,24H,10-12,15H2,(H,30,38)(H,32,39).

What are the key properties of 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide?

2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide has a molecular weight of 571.00 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,3-dioxopiperazin-1-yl]-N-(3-oxo-1,2-dihydroisoindol-5-yl)-3-phenylpropanamide is sourced from PubChem (CID 175282071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).