2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide

C26H31N3O5 — CID 127253520

IUPAC2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
SMILESCCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12
InChIInChI=1S/C26H31N3O5/c1-4-5-6-7-10-15-27-21(30)16-28-24-18-13-14-20(33-2)23(34-3)22(18)26(32)29(24)19-12-9-8-11-17(19)25(28)31/h8-9,11-14,24H,4-7,10,15-16H2,1-3H3,(H,27,30)
InChIKeyHRNUEANMXBWKCY-UHFFFAOYSA-N
MW465.55 g/mol
LogP3.91
Rot. Bonds10

About 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide

2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide (PubChem CID 127253520) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide.

Molecular Properties

Compound Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
PubChem CID127253520
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide
SMILESCCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12
InChIInChI=1S/C26H31N3O5/c1-4-5-6-7-10-15-27-21(30)16-28-24-18-13-14-20(33-2)23(34-3)22(18)26(32)29(24)19-12-9-8-11-17(19)25(28)31/h8-9,11-14,24H,4-7,10,15-16H2,1-3H3,(H,27,30)
InChIKeyHRNUEANMXBWKCY-UHFFFAOYSA-N
XLogP3.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide?
The IUPAC name of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide (CID 127253520) is 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide.
What is the SMILES notation for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide?
The canonical SMILES for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide is CCCCCCCNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12.
What is the InChIKey of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide?
The InChIKey is HRNUEANMXBWKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5/c1-4-5-6-7-10-15-27-21(30)16-28-24-18-13-14-20(33-2)23(34-3)22(18)26(32)29(24)19-12-9-8-11-17(19)25(28)31/h8-9,11-14,24H,4-7,10,15-16H2,1-3H3,(H,27,30).
What are the key properties of 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide?
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide has a molecular weight of 465.55 g/mol, XLogP of 3.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-heptylacetamide is sourced from PubChem (CID 127253520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).