2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide

C21H18N6O4 — CID 127254847

IUPAC2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOCc1nc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)n[nH]1
InChIInChI=1S/C21H18N6O4/c1-31-11-16-22-21(25-24-16)23-17(28)10-26-18-12-6-2-3-7-13(12)20(30)27(18)15-9-5-4-8-14(15)19(26)29/h2-9,18H,10-11H2,1H3,(H2,22,23,24,25,28)
InChIKeyZLLOLYWVEZNWNO-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.70
Rot. Bonds5

About 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide

2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide (PubChem CID 127254847) has the molecular formula C21H18N6O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
PubChem CID127254847
Molecular FormulaC21H18N6O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide
SMILESCOCc1nc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)n[nH]1
InChIInChI=1S/C21H18N6O4/c1-31-11-16-22-21(25-24-16)23-17(28)10-26-18-12-6-2-3-7-13(12)20(30)27(18)15-9-5-4-8-14(15)19(26)29/h2-9,18H,10-11H2,1H3,(H2,22,23,24,25,28)
InChIKeyZLLOLYWVEZNWNO-UHFFFAOYSA-N
XLogP1.70
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 128962924
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 127255045
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 125433791
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 99994880
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 99989585
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
CID 127255333
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[3-(5-methoxyindol-1-yl)propyl]acetamide
CID 127253069
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-pyridin-2-ylacetamide
CID 102565073

Frequently Asked Questions

What is the IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The IUPAC name of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide (CID 127254847) is 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide.
What is the SMILES notation for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The canonical SMILES for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide is COCc1nc(NC(=O)CN2C(=O)c3ccccc3N3C(=O)c4ccccc4C23)n[nH]1.
What is the InChIKey of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide?
The InChIKey is ZLLOLYWVEZNWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4/c1-31-11-16-22-21(25-24-16)23-17(28)10-26-18-12-6-2-3-7-13(12)20(30)27(18)15-9-5-4-8-14(15)19(26)29/h2-9,18H,10-11H2,1H3,(H2,22,23,24,25,28).
What are the key properties of 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide?
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide has a molecular weight of 418.41 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]acetamide is sourced from PubChem (CID 127254847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).