3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C25H26N4O4 — CID 75974303

IUPAC3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(C3CCC4C(=O)N(Cc5ccccc5)C(=O)NC4C3)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-2-32-19-11-8-17(9-12-19)22-27-23(33-28-22)18-10-13-20-21(14-18)26-25(31)29(24(20)30)15-16-6-4-3-5-7-16/h3-9,11-12,18,20-21H,2,10,13-15H2,1H3,(H,26,31)
InChIKeyIPICKMMCIHNZDO-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.14
Rot. Bonds6

About 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 75974303) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75974303
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(C3CCC4C(=O)N(Cc5ccccc5)C(=O)NC4C3)n2)cc1
InChIInChI=1S/C25H26N4O4/c1-2-32-19-11-8-17(9-12-19)22-27-23(33-28-22)18-10-13-20-21(14-18)26-25(31)29(24(20)30)15-16-6-4-3-5-7-16/h3-9,11-12,18,20-21H,2,10,13-15H2,1H3,(H,26,31)
InChIKeyIPICKMMCIHNZDO-UHFFFAOYSA-N
XLogP4.14
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-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

Related Compounds

3-benzyl-7-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 167998915
3-[(3-methoxyphenyl)methyl]-7-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974310
3-benzyl-7-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974295
7-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(3-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974313
3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118569
7-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-[(4-methoxyphenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118772
3-[(2-chlorophenyl)methyl]-7-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118572
7-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-3-(3-phenylpropyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 156591375
7-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118577
7-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118576
3-(1,3-benzodioxol-5-ylmethyl)-7-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118564
7-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-pentyl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118779

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 75974303) is 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is CCOc1ccc(-c2noc(C3CCC4C(=O)N(Cc5ccccc5)C(=O)NC4C3)n2)cc1.
What is the InChIKey of 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is IPICKMMCIHNZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-2-32-19-11-8-17(9-12-19)22-27-23(33-28-22)18-10-13-20-21(14-18)26-25(31)29(24(20)30)15-16-6-4-3-5-7-16/h3-9,11-12,18,20-21H,2,10,13-15H2,1H3,(H,26,31).
What are the key properties of 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 446.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 75974303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).