[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate

C22H23N3O6 — CID 46661338

IUPAC[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)CCn2cnc3ccccc3c2=O)c1
InChIInChI=1S/C22H23N3O6/c1-14(21(27)24-18-12-15(29-2)8-9-19(18)30-3)31-20(26)10-11-25-13-23-17-7-5-4-6-16(17)22(25)28/h4-9,12-14H,10-11H2,1-3H3,(H,24,27)
InChIKeyDWZZAIBZDLTYRQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.37
Rot. Bonds8

About [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate

[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate (PubChem CID 46661338) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
PubChem CID46661338
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
SMILESCOc1ccc(OC)c(NC(=O)C(C)OC(=O)CCn2cnc3ccccc3c2=O)c1
InChIInChI=1S/C22H23N3O6/c1-14(21(27)24-18-12-15(29-2)8-9-19(18)30-3)31-20(26)10-11-25-13-23-17-7-5-4-6-16(17)22(25)28/h4-9,12-14H,10-11H2,1-3H3,(H,24,27)
InChIKeyDWZZAIBZDLTYRQ-UHFFFAOYSA-N
XLogP2.37
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995034
N-(2,5-dimethoxyphenyl)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 3237928
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 55459341
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-ethoxyphenoxy)propanoate
CID 46789638
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55498142
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 31459467
N-(3,5-dimethoxyphenyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 4905328
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995099
N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 52509917
3-(4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)propanamide
CID 26835382
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449344
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 124739130

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate (CID 46661338) is [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate is COc1ccc(OC)c(NC(=O)C(C)OC(=O)CCn2cnc3ccccc3c2=O)c1.
What is the InChIKey of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The InChIKey is DWZZAIBZDLTYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14(21(27)24-18-12-15(29-2)8-9-19(18)30-3)31-20(26)10-11-25-13-23-17-7-5-4-6-16(17)22(25)28/h4-9,12-14H,10-11H2,1-3H3,(H,24,27).
What are the key properties of [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate has a molecular weight of 425.44 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 46661338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).