(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H28N4O5 — CID 55557001

IUPAC(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nc(C(C)(C)C)no1
InChIInChI=1S/C23H28N4O5/c1-14(2)12-26-19(29)15-8-6-7-9-16(15)27-18(28)10-11-23(26,27)21(30)31-13-17-24-20(25-32-17)22(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyBJVNIMDRIFKHKX-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.05
Rot. Bonds5

About (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 55557001) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID55557001
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nc(C(C)(C)C)no1
InChIInChI=1S/C23H28N4O5/c1-14(2)12-26-19(29)15-8-6-7-9-16(15)27-18(28)10-11-23(26,27)21(30)31-13-17-24-20(25-32-17)22(3,4)5/h6-9,14H,10-13H2,1-5H3
InChIKeyBJVNIMDRIFKHKX-UHFFFAOYSA-N
XLogP3.05
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 55557001) is (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)CN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nc(C(C)(C)C)no1.
What is the InChIKey of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is BJVNIMDRIFKHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-14(2)12-26-19(29)15-8-6-7-9-16(15)27-18(28)10-11-23(26,27)21(30)31-13-17-24-20(25-32-17)22(3,4)5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 55557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).