(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

C20H24N4O6 — CID 55539580

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OCc3nc(C(C)C)no3)c(=O)c2cc1OC
InChIInChI=1S/C20H24N4O6/c1-12(2)19-22-17(30-23-19)10-29-18(25)6-5-7-24-11-21-14-9-16(28-4)15(27-3)8-13(14)20(24)26/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyLYEPITBMIFJTCP-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.44
Rot. Bonds9

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (PubChem CID 55539580) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
PubChem CID55539580
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
SMILESCOc1cc2ncn(CCCC(=O)OCc3nc(C(C)C)no3)c(=O)c2cc1OC
InChIInChI=1S/C20H24N4O6/c1-12(2)19-22-17(30-23-19)10-29-18(25)6-5-7-24-11-21-14-9-16(28-4)15(27-3)8-13(14)20(24)26/h8-9,11-12H,5-7,10H2,1-4H3
InChIKeyLYEPITBMIFJTCP-UHFFFAOYSA-N
XLogP2.44
TPSA118.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate with MolForge

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471286
3-(4-chlorobutyl)-6,7-dimethoxyquinazolin-4-one
CID 22326633
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471462
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55498142
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
2-[4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoyl-propan-2-ylamino]acetic acid
CID 120581059
(4-bromo-2-fluorophenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55456037
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 55540151
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55562250
[2-(4-butylphenyl)-2-oxoethyl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471770
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)butanamide
CID 46657700
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]butanamide
CID 55641428

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate (CID 55539580) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is COc1cc2ncn(CCCC(=O)OCc3nc(C(C)C)no3)c(=O)c2cc1OC.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is LYEPITBMIFJTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-12(2)19-22-17(30-23-19)10-29-18(25)6-5-7-24-11-21-14-9-16(28-4)15(27-3)8-13(14)20(24)26/h8-9,11-12H,5-7,10H2,1-4H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 416.43 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 55539580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).