N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide

C27H24ClN3O4 — CID 110207880

About N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide

N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide (PubChem CID 110207880) has the molecular formula C27H24ClN3O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
• PubChem CID: 110207880
• Molecular Formula: C27H24ClN3O4
• Molecular Weight: 489.96 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)Nc1cc(Cl)ccc1O
• InChI: InChI=1S/C27H24ClN3O4/c28-17-13-14-23(32)21(16-17)29-24(33)12-2-1-7-15-30-25-18-8-3-4-9-19(18)27(35)31(25)22-11-6-5-10-20(22)26(30)34/h3-6,8-11,13-14,16,25,32H,1-2,7,12,15H2,(H,29,33)
• InChIKey: CKZDXKFANQWYCF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.96
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide (CID 110207880) is N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)Nc1cc(Cl)ccc1O.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

The InChIKey is CKZDXKFANQWYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4/c28-17-13-14-23(32)21(16-17)29-24(33)12-2-1-7-15-30-25-18-8-3-4-9-19(18)27(35)31(25)22-11-6-5-10-20(22)26(30)34/h3-6,8-11,13-14,16,25,32H,1-2,7,12,15H2,(H,29,33).

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide?

N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide has a molecular weight of 489.96 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide is sourced from PubChem (CID 110207880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).