[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C23H22N2O5 — CID 55525148

IUPAC[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2cccc3ncccc23)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-15(23(27)25-20-8-4-7-19-18(20)6-5-13-24-19)30-22(26)12-10-16-9-11-17(28-2)14-21(16)29-3/h4-15H,1-3H3,(H,25,27)/b12-10+
InChIKeyYVPCFHJRMDNUAR-ZRDIBKRKSA-N
MW406.44 g/mol
LogP3.84
Rot. Bonds7

About [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 55525148) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID55525148
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2cccc3ncccc23)c(OC)c1
InChIInChI=1S/C23H22N2O5/c1-15(23(27)25-20-8-4-7-19-18(20)6-5-13-24-19)30-22(26)12-10-16-9-11-17(28-2)14-21(16)29-3/h4-15H,1-3H3,(H,25,27)/b12-10+
InChIKeyYVPCFHJRMDNUAR-ZRDIBKRKSA-N
XLogP3.84
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 2603161
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3,5-dimethoxybenzoate
CID 55525549
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 46619075
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604428
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604433
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 55525664
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55523776
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517641
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787954
2-phenoxy-N-quinolin-5-ylpropanamide
CID 18076800
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 55526192
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936697

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 55525148) is [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2cccc3ncccc23)c(OC)c1.
What is the InChIKey of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is YVPCFHJRMDNUAR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15(23(27)25-20-8-4-7-19-18(20)6-5-13-24-19)30-22(26)12-10-16-9-11-17(28-2)14-21(16)29-3/h4-15H,1-3H3,(H,25,27)/b12-10+.
What are the key properties of [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 406.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(quinolin-5-ylamino)propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55525148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).