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

C25H25ClN4O3 — CID 156590149

IUPAC1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CCCCC2N(Cc2nc(-c3ccc(Cl)cc3)no2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C25H25ClN4O3/c26-19-12-10-18(11-13-19)23-27-22(33-28-23)16-30-21-9-5-4-8-20(21)24(31)29(25(30)32)15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2
InChIKeyYVCXXFWLVSXNSC-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.96
Rot. Bonds6

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

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 156590149) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID156590149
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESO=C1C2CCCCC2N(Cc2nc(-c3ccc(Cl)cc3)no2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C25H25ClN4O3/c26-19-12-10-18(11-13-19)23-27-22(33-28-23)16-30-21-9-5-4-8-20(21)24(31)29(25(30)32)15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2
InChIKeyYVCXXFWLVSXNSC-UHFFFAOYSA-N
XLogP4.96
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(4-chlorophenyl)-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-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590111
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
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
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-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 51652302
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
1-[(3R)-1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 25448073
3-cyclopropyl-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 167998105
3-butan-2-yl-1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610219
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
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
3-butan-2-yl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 74610215

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 156590149) is 1-[[3-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is O=C1C2CCCCC2N(Cc2nc(-c3ccc(Cl)cc3)no2)C(=O)N1CCc1ccccc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
The InChIKey is YVCXXFWLVSXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-19-12-10-18(11-13-19)23-27-22(33-28-23)16-30-21-9-5-4-8-20(21)24(31)29(25(30)32)15-14-17-6-2-1-3-7-17/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2.
What are the key properties of 1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?
1-[[3-(4-chlorophenyl)-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 464.95 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-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 156590149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).