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

C27H26N4O3 — CID 99991887

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

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide (PubChem CID 99991887) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
• PubChem CID: 99991887
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1cccnc1
• InChI: InChI=1S/C27H26N4O3/c32-24(29-18-19-9-8-15-28-17-19)14-2-1-7-16-30-25-20-10-3-4-11-21(20)27(34)31(25)23-13-6-5-12-22(23)26(30)33/h3-6,8-13,15,17,25H,1-2,7,14,16,18H2,(H,29,32)/t25-/m0/s1
• InChIKey: PPLNPYOVWSAQEY-VWLOTQADSA-N
• XLogP: 4.07
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
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-(pyridin-3-ylmethyl)hexanamide?

The IUPAC name of 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide (CID 99991887) is 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide.

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

The canonical SMILES for 6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12)NCc1cccnc1.

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

The InChIKey is PPLNPYOVWSAQEY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26N4O3/c32-24(29-18-19-9-8-15-28-17-19)14-2-1-7-16-30-25-20-10-3-4-11-21(20)27(34)31(25)23-13-6-5-12-22(23)26(30)33/h3-6,8-13,15,17,25H,1-2,7,14,16,18H2,(H,29,32)/t25-/m0/s1.

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

6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(pyridin-3-ylmethyl)hexanamide has a molecular weight of 454.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 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-(pyridin-3-ylmethyl)hexanamide is sourced from PubChem (CID 99991887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).