6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide

C29H27N5O3 — CID 99994297

About 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide (PubChem CID 99994297) has the molecular formula C29H27N5O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide
• PubChem CID: 99994297
• Molecular Formula: C29H27N5O3
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.21
• IUPAC Name: 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide
• SMILES: Cc1nc2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cc2[nH]1
• InChI: InChI=1S/C29H27N5O3/c1-18-30-23-15-14-19(17-24(23)31-18)32-26(35)13-3-2-8-16-33-27-20-9-4-5-10-21(20)29(37)34(27)25-12-7-6-11-22(25)28(33)36/h4-7,9-12,14-15,17,27H,2-3,8,13,16H2,1H3,(H,30,31)(H,32,35)/t27-/m0/s1
• InChIKey: RYFFOTUTDJJEOQ-MHZLTWQESA-N
• XLogP: 5.19
• TPSA: 98.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-methyl-3H-benzimidazol-5-yl)hexanamide?

The IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide (CID 99994297) is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide.

What is the SMILES notation for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide?

The canonical SMILES for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide is Cc1nc2ccc(NC(=O)CCCCCN3C(=O)c4ccccc4N4C(=O)c5ccccc5[C@@H]34)cc2[nH]1.

What is the InChIKey of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide?

The InChIKey is RYFFOTUTDJJEOQ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27N5O3/c1-18-30-23-15-14-19(17-24(23)31-18)32-26(35)13-3-2-8-16-33-27-20-9-4-5-10-21(20)29(37)34(27)25-12-7-6-11-22(25)28(33)36/h4-7,9-12,14-15,17,27H,2-3,8,13,16H2,1H3,(H,30,31)(H,32,35)/t27-/m0/s1.

What are the key properties of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide?

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(2-methyl-3H-benzimidazol-5-yl)hexanamide has a molecular weight of 493.57 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-methyl-3H-benzimidazol-5-yl)hexanamide is sourced from PubChem (CID 99994297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).