1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C26H28N4O3 — CID 156590219

IUPAC1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCc1ccccc1-c1noc(CN2C(=O)N(CCc3ccccc3)C(=O)C3CCCCC32)n1
InChIInChI=1S/C26H28N4O3/c1-18-9-5-6-12-20(18)24-27-23(33-28-24)17-30-22-14-8-7-13-21(22)25(31)29(26(30)32)16-15-19-10-3-2-4-11-19/h2-6,9-12,21-22H,7-8,13-17H2,1H3
InChIKeyRRNWVFMNQFFUFA-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.61
Rot. Bonds6

About 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 156590219) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID156590219
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCc1ccccc1-c1noc(CN2C(=O)N(CCc3ccccc3)C(=O)C3CCCCC32)n1
InChIInChI=1S/C26H28N4O3/c1-18-9-5-6-12-20(18)24-27-23(33-28-24)17-30-22-14-8-7-13-21(22)25(31)29(26(30)32)16-15-19-10-3-2-4-11-19/h2-6,9-12,21-22H,7-8,13-17H2,1H3
InChIKeyRRNWVFMNQFFUFA-UHFFFAOYSA-N
XLogP4.61
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione with MolForge

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590149
1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590111
3-(furan-2-ylmethyl)-1-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75118454
3-propyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167996839
3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 75118448
1-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(oxolan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156591146
1-ethyl-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 9207850
3-cyclopropyl-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156593358
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
1-(2-methoxyethyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4,5-trione
CID 47021942
3-ethyl-1-[(3-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 78411686
1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 90641913

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The IUPAC name of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 156590219) is 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is Cc1ccccc1-c1noc(CN2C(=O)N(CCc3ccccc3)C(=O)C3CCCCC32)n1.
What is the InChIKey of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is RRNWVFMNQFFUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-9-5-6-12-20(18)24-27-23(33-28-24)17-30-22-14-8-7-13-21(22)25(31)29(26(30)32)16-15-19-10-3-2-4-11-19/h2-6,9-12,21-22H,7-8,13-17H2,1H3.
What are the key properties of 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 444.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 156590219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).