3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione

C24H22N2O5 — CID 171990232

IUPAC3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione
SMILESCc1cc(C(O)=C2C(=O)CCCC2=O)cc2c(=O)n(Cc3ccccc3)c(=O)n(C)c12
InChIInChI=1S/C24H22N2O5/c1-14-11-16(22(29)20-18(27)9-6-10-19(20)28)12-17-21(14)25(2)24(31)26(23(17)30)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,29H,6,9-10,13H2,1-2H3
InChIKeyNYVSXTCFEJFDNM-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.65
Rot. Bonds3

About 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione

3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione (PubChem CID 171990232) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione.

Molecular Properties

Compound Name3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione
PubChem CID171990232
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione
SMILESCc1cc(C(O)=C2C(=O)CCCC2=O)cc2c(=O)n(Cc3ccccc3)c(=O)n(C)c12
InChIInChI=1S/C24H22N2O5/c1-14-11-16(22(29)20-18(27)9-6-10-19(20)28)12-17-21(14)25(2)24(31)26(23(17)30)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,29H,6,9-10,13H2,1-2H3
InChIKeyNYVSXTCFEJFDNM-UHFFFAOYSA-N
XLogP2.65
TPSA98.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione 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 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione?
The IUPAC name of 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione (CID 171990232) is 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione.
What is the SMILES notation for 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione?
The canonical SMILES for 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione is Cc1cc(C(O)=C2C(=O)CCCC2=O)cc2c(=O)n(Cc3ccccc3)c(=O)n(C)c12.
What is the InChIKey of 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione?
The InChIKey is NYVSXTCFEJFDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-11-16(22(29)20-18(27)9-6-10-19(20)28)12-17-21(14)25(2)24(31)26(23(17)30)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,29H,6,9-10,13H2,1-2H3.
What are the key properties of 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione?
3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione has a molecular weight of 418.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-[(2,6-dioxocyclohexylidene)-hydroxymethyl]-1,8-dimethylquinazoline-2,4-dione is sourced from PubChem (CID 171990232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).