2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide

C25H22N4O6 — CID 99993655

About 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide

2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide (PubChem CID 99993655) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide
• PubChem CID: 99993655
• Molecular Formula: C25H22N4O6
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.15
• IUPAC Name: 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]23)cn1
• InChI: InChI=1S/C25H22N4O6/c1-33-18-10-9-16-21(22(18)35-3)25(32)29-17-7-5-4-6-15(17)24(31)28(23(16)29)13-19(30)27-14-8-11-20(34-2)26-12-14/h4-12,23H,13H2,1-3H3,(H,27,30)/t23-/m1/s1
• InChIKey: HRTLLHDWSYVEHO-HSZRJFAPSA-N
• XLogP: 2.86
• TPSA: 110.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

The IUPAC name of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide (CID 99993655) is 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide.

What is the SMILES notation for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

The canonical SMILES for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide is COc1ccc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4c(ccc(OC)c4OC)[C@H]23)cn1.

What is the InChIKey of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

The InChIKey is HRTLLHDWSYVEHO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22N4O6/c1-33-18-10-9-16-21(22(18)35-3)25(32)29-17-7-5-4-6-15(17)24(31)28(23(16)29)13-19(30)27-14-8-11-20(34-2)26-12-14/h4-12,23H,13H2,1-3H3,(H,27,30)/t23-/m1/s1.

What are the key properties of 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide?

2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide has a molecular weight of 474.47 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(6-methoxy-3-pyridinyl)acetamide is sourced from PubChem (CID 99993655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).