6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide

C29H26N4O3 — CID 99994801

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

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide (PubChem CID 99994801) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
• PubChem CID: 99994801
• Molecular Formula: C29H26N4O3
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.20
• IUPAC Name: 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2cc[nH]c2c1
• InChI: InChI=1S/C29H26N4O3/c34-26(31-20-14-13-19-15-16-30-24(19)18-20)12-2-1-7-17-32-27-21-8-3-4-9-22(21)29(36)33(27)25-11-6-5-10-23(25)28(32)35/h3-6,8-11,13-16,18,27,30H,1-2,7,12,17H2,(H,31,34)/t27-/m0/s1
• InChIKey: ZWMWJLHIHNJXCR-MHZLTWQESA-N
• XLogP: 5.48
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide (CID 99994801) is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide.

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

The canonical SMILES for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)Nc1ccc2cc[nH]c2c1.

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

The InChIKey is ZWMWJLHIHNJXCR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26N4O3/c34-26(31-20-14-13-19-15-16-30-24(19)18-20)12-2-1-7-17-32-27-21-8-3-4-9-22(21)29(36)33(27)25-11-6-5-10-23(25)28(32)35/h3-6,8-11,13-16,18,27,30H,1-2,7,12,17H2,(H,31,34)/t27-/m0/s1.

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

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide has a molecular weight of 478.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-indol-6-yl)hexanamide is sourced from PubChem (CID 99994801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).