[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate

C21H22N2O5 — CID 135780436

IUPAC[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C21H22N2O5/c1-13(20-22-18-7-5-4-6-17(18)21(25)23-20)28-19(24)9-8-14-10-15(26-2)12-16(11-14)27-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,25)/t13-/m0/s1
InChIKeyIPFXSTDDOFMQDA-ZDUSSCGKSA-N
MW382.42 g/mol
LogP3.18
Rot. Bonds7

About [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate (PubChem CID 135780436) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
PubChem CID135780436
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C21H22N2O5/c1-13(20-22-18-7-5-4-6-17(18)21(25)23-20)28-19(24)9-8-14-10-15(26-2)12-16(11-14)27-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,25)/t13-/m0/s1
InChIKeyIPFXSTDDOFMQDA-ZDUSSCGKSA-N
XLogP3.18
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-(3-methoxyphenyl)acetate
CID 135573668
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2-methoxyphenyl)propanoate
CID 135803855
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 135582908
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-methylpentanoate
CID 135784464
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-phenoxypropanoate
CID 135819391
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenylacetate
CID 135840683
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 4-phenoxybutanoate
CID 135816774
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 135720328
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 2-phenoxyacetate
CID 135582860
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-acetamidopropanoate
CID 135816941
1-(4-oxo-3H-quinazolin-2-yl)ethyl 3-(4-methylphenoxy)propanoate
CID 135895426
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-methoxybenzoate
CID 135582870

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate?
The IUPAC name of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate (CID 135780436) is [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate?
The canonical SMILES for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate is COc1cc(CCC(=O)O[C@@H](C)c2nc3ccccc3c(=O)[nH]2)cc(OC)c1.
What is the InChIKey of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate?
The InChIKey is IPFXSTDDOFMQDA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(20-22-18-7-5-4-6-17(18)21(25)23-20)28-19(24)9-8-14-10-15(26-2)12-16(11-14)27-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23,25)/t13-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate?
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate has a molecular weight of 382.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(3,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 135780436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).