methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate

C22H23N3O6 — CID 4870852

IUPACmethyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate
SMILESCCC(C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)n1cnc2ccccc2c1=O
InChIInChI=1S/C22H23N3O6/c1-5-17(25-12-23-15-9-7-6-8-13(15)21(25)27)20(26)24-16-11-19(30-3)18(29-2)10-14(16)22(28)31-4/h6-12,17H,5H2,1-4H3,(H,24,26)
InChIKeyWVSOBYZAVVIGBC-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.79
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate

methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate (PubChem CID 4870852) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate
PubChem CID4870852
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate
SMILESCCC(C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)n1cnc2ccccc2c1=O
InChIInChI=1S/C22H23N3O6/c1-5-17(25-12-23-15-9-7-6-8-13(15)21(25)27)20(26)24-16-11-19(30-3)18(29-2)10-14(16)22(28)31-4/h6-12,17H,5H2,1-4H3,(H,24,26)
InChIKeyWVSOBYZAVVIGBC-UHFFFAOYSA-N
XLogP2.79
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
(2R)-N-(3,4-dichlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7596180
(2S)-N-(4-chlorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7633398
(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540
(2S)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579532
dimethyl 2-[[3-methyl-2-(4-oxoquinazolin-3-yl)butanoyl]amino]benzene-1,4-dicarboxylate
CID 4967103
methyl 4,5-dimethoxy-2-(2-methylbutanoylamino)benzoate
CID 46511325
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-oxoquinazolin-3-yl)butanamide
CID 4905863
N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760971
N-(2,5-dimethoxyphenyl)-2-(6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)butanamide
CID 50760900
4-oxo-3-[2-(4-oxoquinazolin-3-yl)butanoylamino]-5-(2,4,6-trifluorophenoxy)pentanoic acid
CID 66593990

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate (CID 4870852) is methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate is CCC(C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC)n1cnc2ccccc2c1=O.
What is the InChIKey of methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate?
The InChIKey is WVSOBYZAVVIGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-5-17(25-12-23-15-9-7-6-8-13(15)21(25)27)20(26)24-16-11-19(30-3)18(29-2)10-14(16)22(28)31-4/h6-12,17H,5H2,1-4H3,(H,24,26).
What are the key properties of methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate?
methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate has a molecular weight of 425.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethoxy-2-[2-(4-oxoquinazolin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 4870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).