ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate

C21H23N3O4 — CID 5271081

IUPACethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C21H23N3O4/c1-2-28-21(27)14-11-17(9-12-19(22)25)24-20(26)13-10-16-8-7-15-5-3-4-6-18(15)23-16/h3-8,10-11,13-14,17H,2,9,12H2,1H3,(H2,22,25)(H,24,26)/b13-10+,14-11+/t17-/m0/s1
InChIKeyISEDILGHAMOPPC-ZEZSUXETSA-N
MW381.43 g/mol
LogP2.12
Rot. Bonds9

About ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate

ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate (PubChem CID 5271081) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate
PubChem CID5271081
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)/C=C/c1ccc2ccccc2n1
InChIInChI=1S/C21H23N3O4/c1-2-28-21(27)14-11-17(9-12-19(22)25)24-20(26)13-10-16-8-7-15-5-3-4-6-18(15)23-16/h3-8,10-11,13-14,17H,2,9,12H2,1H3,(H2,22,25)(H,24,26)/b13-10+,14-11+/t17-/m0/s1
InChIKeyISEDILGHAMOPPC-ZEZSUXETSA-N
XLogP2.12
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-7-amino-4-(9H-fluoren-9-ylmethoxycarbonylamino)-7-oxohept-2-enoate
CID 102023904
[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8848437
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
4-methyl-3-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]pentanoic acid
CID 139018264
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
CID 20595667
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
(E)-N-butyl-3-quinolin-2-ylprop-2-enamide
CID 30282284
ethyl (Z)-2-methyl-3-quinolin-2-ylprop-2-enoate
CID 59134931
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
[2-(2-ethoxyanilino)-2-oxoethyl] 3-quinolin-2-ylprop-2-enoate
CID 71953117
(E)-N-(3-aminopropyl)-3-quinolin-2-ylprop-2-enamide
CID 110486554

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate (CID 5271081) is ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)/C=C/c1ccc2ccccc2n1.
What is the InChIKey of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate?
The InChIKey is ISEDILGHAMOPPC-ZEZSUXETSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-28-21(27)14-11-17(9-12-19(22)25)24-20(26)13-10-16-8-7-15-5-3-4-6-18(15)23-16/h3-8,10-11,13-14,17H,2,9,12H2,1H3,(H2,22,25)(H,24,26)/b13-10+,14-11+/t17-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate?
ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-quinolin-2-ylprop-2-enoyl]amino]hept-2-enoate is sourced from PubChem (CID 5271081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).