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

C25H26N4O5 — CID 75974295

IUPAC3-benzyl-7-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(-c2noc(C3CCC4C(=O)N(Cc5ccccc5)C(=O)NC4C3)n2)cc1OC
InChIInChI=1S/C25H26N4O5/c1-32-20-11-9-16(13-21(20)33-2)22-27-23(34-28-22)17-8-10-18-19(12-17)26-25(31)29(24(18)30)14-15-6-4-3-5-7-15/h3-7,9,11,13,17-19H,8,10,12,14H2,1-2H3,(H,26,31)
InChIKeyCDANFDJGFSYBAU-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.76
Rot. Bonds6

About 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

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 (PubChem CID 75974295) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-benzyl-7-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75974295
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name3-benzyl-7-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(-c2noc(C3CCC4C(=O)N(Cc5ccccc5)C(=O)NC4C3)n2)cc1OC
InChIInChI=1S/C25H26N4O5/c1-32-20-11-9-16(13-21(20)33-2)22-27-23(34-28-22)17-8-10-18-19(12-17)26-25(31)29(24(18)30)14-15-6-4-3-5-7-15/h3-7,9,11,13,17-19H,8,10,12,14H2,1-2H3,(H,26,31)
InChIKeyCDANFDJGFSYBAU-UHFFFAOYSA-N
XLogP3.76
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75974303
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
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
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
7-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-3-[(2-fluorophenyl)methyl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 75118523
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2noc(C3CCC4C(=O)N(Cc5ccccc5)C(=O)NC4C3)n2)cc1OC.
What is the InChIKey of 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?
The InChIKey is CDANFDJGFSYBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-32-20-11-9-16(13-21(20)33-2)22-27-23(34-28-22)17-8-10-18-19(12-17)26-25(31)29(24(18)30)14-15-6-4-3-5-7-15/h3-7,9,11,13,17-19H,8,10,12,14H2,1-2H3,(H,26,31).
What are the key properties of 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?
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 has a molecular weight of 462.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 75974295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).