dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate

C23H23N3O6 — CID 4967103

IUPACdimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C(C)C)n2cnc3ccccc3c2=O)c1
InChIInChI=1S/C23H23N3O6/c1-13(2)19(26-12-24-17-8-6-5-7-15(17)21(26)28)20(27)25-18-11-14(22(29)31-3)9-10-16(18)23(30)32-4/h5-13,19H,1-4H3,(H,25,27)
InChIKeyDQFBXFULNWBTLJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.81
Rot. Bonds6

About dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 4967103) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
PubChem CID4967103
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namedimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C(C)C)n2cnc3ccccc3c2=O)c1
InChIInChI=1S/C23H23N3O6/c1-13(2)19(26-12-24-17-8-6-5-7-15(17)21(26)28)20(27)25-18-11-14(22(29)31-3)9-10-16(18)23(30)32-4/h5-13,19H,1-4H3,(H,25,27)
InChIKeyDQFBXFULNWBTLJ-UHFFFAOYSA-N
XLogP2.81
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

N-(2,4-dichlorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4906801
N-(4-bromo-2-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4899775
(2S)-N-(4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 7632851
(2S)-2-[[(2S)-3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]propanoic acid
CID 6851451
methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate
CID 4870852
N-(3-chloro-4-fluorophenyl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 4871403
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-2-(4-oxoquinazolin-3-yl)butanamide
CID 7632540
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]-3-phenylpropanoic acid
CID 4835706
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
N-(3-methoxyphenyl)-2-(4-oxoquinazolin-3-yl)propanamide
CID 2918932
2-[[3-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]acetic acid
CID 4834759

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate (CID 4967103) is dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C(C)C)n2cnc3ccccc3c2=O)c1.
What is the InChIKey of dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is DQFBXFULNWBTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-13(2)19(26-12-24-17-8-6-5-7-15(17)21(26)28)20(27)25-18-11-14(22(29)31-3)9-10-16(18)23(30)32-4/h5-13,19H,1-4H3,(H,25,27).
What are the key properties of dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4967103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).