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

C22H28N4O3 — CID 75974338

IUPAC3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCc1ccccc1-c1noc(C2CCC3C(=O)N(CCC(C)C)C(=O)NC3C2)n1
InChIInChI=1S/C22H28N4O3/c1-13(2)10-11-26-21(27)17-9-8-15(12-18(17)23-22(26)28)20-24-19(25-29-20)16-7-5-4-6-14(16)3/h4-7,13,15,17-18H,8-12H2,1-3H3,(H,23,28)
InChIKeyFHLGLAHYWHMBFK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.90
Rot. Bonds5

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

3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 75974338) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID75974338
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCc1ccccc1-c1noc(C2CCC3C(=O)N(CCC(C)C)C(=O)NC3C2)n1
InChIInChI=1S/C22H28N4O3/c1-13(2)10-11-26-21(27)17-9-8-15(12-18(17)23-22(26)28)20-24-19(25-29-20)16-7-5-4-6-14(16)3/h4-7,13,15,17-18H,8-12H2,1-3H3,(H,23,28)
InChIKeyFHLGLAHYWHMBFK-UHFFFAOYSA-N
XLogP3.90
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 75974338) is 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-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-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is Cc1ccccc1-c1noc(C2CCC3C(=O)N(CCC(C)C)C(=O)NC3C2)n1.
What is the InChIKey of 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is FHLGLAHYWHMBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13(2)10-11-26-21(27)17-9-8-15(12-18(17)23-22(26)28)20-24-19(25-29-20)16-7-5-4-6-14(16)3/h4-7,13,15,17-18H,8-12H2,1-3H3,(H,23,28).
What are the key properties of 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 396.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-7-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 75974338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).