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

C23H30N4O4 — CID 74610219

IUPAC3-butan-2-yl-1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(CN3C(=O)N(C(C)CC)C(=O)C4CCCCC43)n2)cc1
InChIInChI=1S/C23H30N4O4/c1-4-15(3)27-22(28)18-8-6-7-9-19(18)26(23(27)29)14-20-24-21(25-31-20)16-10-12-17(13-11-16)30-5-2/h10-13,15,18-19H,4-9,14H2,1-3H3
InChIKeyKIOWLJBQRGJPCQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.26
Rot. Bonds7

About 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

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 (PubChem CID 74610219) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-butan-2-yl-1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
PubChem CID74610219
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name3-butan-2-yl-1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
SMILESCCOc1ccc(-c2noc(CN3C(=O)N(C(C)CC)C(=O)C4CCCCC43)n2)cc1
InChIInChI=1S/C23H30N4O4/c1-4-15(3)27-22(28)18-8-6-7-9-19(18)26(23(27)29)14-20-24-21(25-31-20)16-10-12-17(13-11-16)30-5-2/h10-13,15,18-19H,4-9,14H2,1-3H3
InChIKeyKIOWLJBQRGJPCQ-UHFFFAOYSA-N
XLogP4.26
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
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
3-(2,5-dimethylphenyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590249
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
1-[[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(furan-2-ylmethyl)-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 156590504
1-[4-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55572686
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-(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
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-c2noc(CN3C(=O)N(C(C)CC)C(=O)C4CCCCC43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is KIOWLJBQRGJPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-15(3)27-22(28)18-8-6-7-9-19(18)26(23(27)29)14-20-24-21(25-31-20)16-10-12-17(13-11-16)30-5-2/h10-13,15,18-19H,4-9,14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 426.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74610219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).