6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide

C27H27N3O4 — CID 99997401

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

6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide (PubChem CID 99997401) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide
• PubChem CID: 99997401
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccco1
• InChI: InChI=1S/C27H27N3O4/c31-24(28-16-15-19-9-8-18-34-19)14-2-1-7-17-29-25-20-10-3-4-11-21(20)27(33)30(25)23-13-6-5-12-22(23)26(29)32/h3-6,8-13,18,25H,1-2,7,14-17H2,(H,28,31)/t25-/m1/s1
• InChIKey: MXDVKYBOPJLDBF-RUZDIDTESA-N
• XLogP: 4.31
• TPSA: 82.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	4.31
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-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide?

The IUPAC name of 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide (CID 99997401) is 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide.

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

The canonical SMILES for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide is O=C(CCCCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12)NCCc1ccco1.

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

The InChIKey is MXDVKYBOPJLDBF-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N3O4/c31-24(28-16-15-19-9-8-18-34-19)14-2-1-7-17-29-25-20-10-3-4-11-21(20)27(33)30(25)23-13-6-5-12-22(23)26(29)32/h3-6,8-13,18,25H,1-2,7,14-17H2,(H,28,31)/t25-/m1/s1.

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

6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide has a molecular weight of 457.53 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]hexanamide is sourced from PubChem (CID 99997401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).