4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C25H28N4O6 — CID 22423329

IUPAC4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCCC4=O)cc3)c(=O)c2cc1OC
InChIInChI=1S/C25H28N4O6/c1-34-20-13-18-19(14-21(20)35-2)27-25(33)29(24(18)32)15-16-6-8-17(9-7-16)23(31)26-10-4-12-28-11-3-5-22(28)30/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyOMRLMIPYGOURPN-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.50
Rot. Bonds9

About 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 22423329) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
PubChem CID22423329
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
SMILESCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCCC4=O)cc3)c(=O)c2cc1OC
InChIInChI=1S/C25H28N4O6/c1-34-20-13-18-19(14-21(20)35-2)27-25(33)29(24(18)32)15-16-6-8-17(9-7-16)23(31)26-10-4-12-28-11-3-5-22(28)30/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,26,31)(H,27,33)
InChIKeyOMRLMIPYGOURPN-UHFFFAOYSA-N
XLogP1.50
TPSA122.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The IUPAC name of 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 22423329) is 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The canonical SMILES for 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCCC4=O)cc3)c(=O)c2cc1OC.
What is the InChIKey of 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
The InChIKey is OMRLMIPYGOURPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-34-20-13-18-19(14-21(20)35-2)27-25(33)29(24(18)32)15-16-6-8-17(9-7-16)23(31)26-10-4-12-28-11-3-5-22(28)30/h6-9,13-14H,3-5,10-12,15H2,1-2H3,(H,26,31)(H,27,33).
What are the key properties of 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?
4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 480.52 g/mol, XLogP of 1.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 22423329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).