4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide

C24H27N3O6 — CID 91637645

IUPAC4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12
InChIInChI=1S/C24H27N3O6/c1-31-14-12-25-19(28)9-6-13-26-22-16-10-11-18(32-2)21(33-3)20(16)24(30)27(22)17-8-5-4-7-15(17)23(26)29/h4-5,7-8,10-11,22H,6,9,12-14H2,1-3H3,(H,25,28)
InChIKeyDGYPXYYSZMJLBF-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.36
Rot. Bonds9

About 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide

4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide (PubChem CID 91637645) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide.

Molecular Properties

Compound Name4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
PubChem CID91637645
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
SMILESCOCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12
InChIInChI=1S/C24H27N3O6/c1-31-14-12-25-19(28)9-6-13-26-22-16-10-11-18(32-2)21(33-3)20(16)24(30)27(22)17-8-5-4-7-15(17)23(26)29/h4-5,7-8,10-11,22H,6,9,12-14H2,1-3H3,(H,25,28)
InChIKeyDGYPXYYSZMJLBF-UHFFFAOYSA-N
XLogP2.36
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide?
The IUPAC name of 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide (CID 91637645) is 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide.
What is the SMILES notation for 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide?
The canonical SMILES for 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide is COCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)C12.
What is the InChIKey of 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide?
The InChIKey is DGYPXYYSZMJLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-31-14-12-25-19(28)9-6-13-26-22-16-10-11-18(32-2)21(33-3)20(16)24(30)27(22)17-8-5-4-7-15(17)23(26)29/h4-5,7-8,10-11,22H,6,9,12-14H2,1-3H3,(H,25,28).
What are the key properties of 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide?
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide has a molecular weight of 453.50 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide is sourced from PubChem (CID 91637645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).