diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate

C20H25N3O6 — CID 33254183

IUPACdiethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCCn1cnc2c(C)cccc2c1=O)C(=O)OCC
InChIInChI=1S/C20H25N3O6/c1-4-28-19(26)17(20(27)29-5-2)22-15(24)10-7-11-23-12-21-16-13(3)8-6-9-14(16)18(23)25/h6,8-9,12,17H,4-5,7,10-11H2,1-3H3,(H,22,24)
InChIKeyNCZSVKWCRABVAE-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.10
Rot. Bonds9

About diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate

diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate (PubChem CID 33254183) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate
PubChem CID33254183
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Namediethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate
SMILESCCOC(=O)C(NC(=O)CCCn1cnc2c(C)cccc2c1=O)C(=O)OCC
InChIInChI=1S/C20H25N3O6/c1-4-28-19(26)17(20(27)29-5-2)22-15(24)10-7-11-23-12-21-16-13(3)8-6-9-14(16)18(23)25/h6,8-9,12,17H,4-5,7,10-11H2,1-3H3,(H,22,24)
InChIKeyNCZSVKWCRABVAE-UHFFFAOYSA-N
XLogP1.10
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(8-methyl-4-oxoquinazolin-3-yl)butanoate
CID 9167242
4-(8-methyl-4-oxoquinazolin-3-yl)-N-pyridin-2-ylbutanamide
CID 17392331
2-(8-methyl-4-oxoquinazolin-3-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 41103569
N-(3-chloro-2-fluorophenyl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 35860309
4-(8-methyl-4-oxoquinazolin-3-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 40876453
methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate
CID 24555893
N-(1-acetylpiperidin-4-yl)-4-(8-methyl-4-oxoquinazolin-3-yl)butanamide
CID 47015246
3-(2-aminoethyl)-8-methylquinazolin-4-one
CID 82506522
N-[2-(4-ethoxyphenoxy)ethyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 24559975
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 119607074
N-ethyl-3-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-methylphenyl)propanamide
CID 46550537
3-(4-amino-4-methylpentyl)-8-methylquinazolin-4-one
CID 71007382

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate?
The IUPAC name of diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate (CID 33254183) is diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate.
What is the SMILES notation for diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate?
The canonical SMILES for diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate is CCOC(=O)C(NC(=O)CCCn1cnc2c(C)cccc2c1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate?
The InChIKey is NCZSVKWCRABVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-4-28-19(26)17(20(27)29-5-2)22-15(24)10-7-11-23-12-21-16-13(3)8-6-9-14(16)18(23)25/h6,8-9,12,17H,4-5,7,10-11H2,1-3H3,(H,22,24).
What are the key properties of diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate?
diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate has a molecular weight of 403.44 g/mol, XLogP of 1.10, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]propanedioate is sourced from PubChem (CID 33254183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).