methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate

C21H19N3O3 — CID 108851431

IUPACmethyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCCc2ccccc21
InChIInChI=1S/C21H19N3O3/c1-27-21(26)17-9-3-4-10-18(17)23-20(25)16(13-22)14-24-12-6-8-15-7-2-5-11-19(15)24/h2-5,7,9-11,14H,6,8,12H2,1H3,(H,23,25)/b16-14-
InChIKeyKWDXNBLXTNLXNQ-PEZBUJJGSA-N
MW361.40 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate (PubChem CID 108851431) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
PubChem CID108851431
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCCc2ccccc21
InChIInChI=1S/C21H19N3O3/c1-27-21(26)17-9-3-4-10-18(17)23-20(25)16(13-22)14-24-12-6-8-15-7-2-5-11-19(15)24/h2-5,7,9-11,14H,6,8,12H2,1H3,(H,23,25)/b16-14-
InChIKeyKWDXNBLXTNLXNQ-PEZBUJJGSA-N
XLogP3.27
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[[(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enoyl]amino]benzoate
CID 108851658
methyl 2-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851533
methyl 2-[[(Z)-2-cyano-3-(4-formylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851633
(Z)-2-cyano-N-cyclopentyl-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enamide
CID 108835447
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydroindol-1-yl)prop-2-enamide
CID 108823785
methyl 2-[[(Z)-3-(4-carbamoylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851661
(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108846955
methyl 2-[[(Z)-2-cyano-3-(4-pyridin-2-ylpiperazin-1-yl)prop-2-enoyl]amino]benzoate
CID 108851700
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108851381
(Z)-2-cyano-3-(2,3-dihydroindol-1-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855751
methyl 2-[[(Z)-2-cyano-3-(4-cyanophenyl)prop-2-enoyl]amino]benzoate
CID 22302129
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate (CID 108851431) is methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\N1CCCc2ccccc21.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is KWDXNBLXTNLXNQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-27-21(26)17-9-3-4-10-18(17)23-20(25)16(13-22)14-24-12-6-8-15-7-2-5-11-19(15)24/h2-5,7,9-11,14H,6,8,12H2,1H3,(H,23,25)/b16-14-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 361.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).