3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

C23H22N6O3 — CID 125433388

About 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 125433388) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
• PubChem CID: 125433388
• Molecular Formula: C23H22N6O3
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.18
• IUPAC Name: 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
• SMILES: Cn1cnc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1
• InChI: InChI=1S/C23H22N6O3/c1-27-14-25-19(26-27)10-12-24-20(30)11-13-28-21-15-6-2-3-7-16(15)23(32)29(21)18-9-5-4-8-17(18)22(28)31/h2-9,14,21H,10-13H2,1H3,(H,24,30)/t21-/m0/s1
• InChIKey: QYCUGBRDCFMYDH-NRFANRHFSA-N
• XLogP: 1.68
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?

The IUPAC name of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide (CID 125433388) is 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide.

What is the SMILES notation for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?

The canonical SMILES for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1cnc(CCNC(=O)CCN2C(=O)c3ccccc3N3C(=O)c4ccccc4[C@@H]23)n1.

What is the InChIKey of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?

The InChIKey is QYCUGBRDCFMYDH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-27-14-25-19(26-27)10-12-24-20(30)11-13-28-21-15-6-2-3-7-16(15)23(32)29(21)18-9-5-4-8-17(18)22(28)31/h2-9,14,21H,10-13H2,1H3,(H,24,30)/t21-/m0/s1.

What are the key properties of 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide?

3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 430.47 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 125433388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).