methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate

C22H23N3O6 — CID 27133646

IUPACmethyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2c(C)cccc2c1=O
InChIInChI=1S/C22H23N3O6/c1-13-6-5-7-14-20(13)23-12-25(21(14)27)9-8-19(26)24-16-11-18(30-3)17(29-2)10-15(16)22(28)31-4/h5-7,10-12H,8-9H2,1-4H3,(H,24,26)
InChIKeyOCQYOHIHPSAZKM-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.54
Rot. Bonds7

About methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate

methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate (PubChem CID 27133646) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate
PubChem CID27133646
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2c(C)cccc2c1=O
InChIInChI=1S/C22H23N3O6/c1-13-6-5-7-14-20(13)23-12-25(21(14)27)9-8-19(26)24-16-11-18(30-3)17(29-2)10-15(16)22(28)31-4/h5-7,10-12H,8-9H2,1-4H3,(H,24,26)
InChIKeyOCQYOHIHPSAZKM-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4,5-dimethoxy-2-[3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoylamino]benzoate
CID 16593148
N-(5-acetamido-2-methylphenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 46463322
N-(2,3-dichlorophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 27147913
methyl 4,5-dimethyl-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]thiophene-3-carboxylate
CID 27146774
N-[(2,5-dimethoxyphenyl)methyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 33104099
N-(2-methoxyphenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 17397655
N-[2-(2,3-dimethylphenoxy)-3-pyridinyl]-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 60524613
3-fluoro-N-[2-methoxy-5-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]phenyl]benzamide
CID 55725734
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)propanamide
CID 45493274
methyl 5-[4-(8-methyl-4-oxoquinazolin-3-yl)butanoylamino]thiophene-2-carboxylate
CID 24555893
4-chloro-3-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]-N-propan-2-ylbenzamide
CID 60532069
N-(2-fluoro-5-nitrophenyl)-3-(8-methyl-4-oxoquinazolin-3-yl)propanamide
CID 55462318

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
The IUPAC name of methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate (CID 27133646) is methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCn1cnc2c(C)cccc2c1=O.
What is the InChIKey of methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
The InChIKey is OCQYOHIHPSAZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13-6-5-7-14-20(13)23-12-25(21(14)27)9-8-19(26)24-16-11-18(30-3)17(29-2)10-15(16)22(28)31-4/h5-7,10-12H,8-9H2,1-4H3,(H,24,26).
What are the key properties of methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate?
methyl 4,5-dimethoxy-2-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate has a molecular weight of 425.44 g/mol, XLogP of 2.54, 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-[3-(8-methyl-4-oxoquinazolin-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 27133646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).