(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

C26H25N5O2 — CID 141389683

IUPAC(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESC#Cc1cccc(Nc2nc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc3cc2C#N)c1
InChIInChI=1S/C26H25N5O2/c1-5-18-9-7-10-21(13-18)28-26-20(17-27)14-19-15-23(24(33-6-2)16-22(19)30-26)29-25(32)11-8-12-31(3)4/h1,7-11,13-16H,6,12H2,2-4H3,(H,28,30)(H,29,32)/b11-8+
InChIKeySVBRNZHUDPNEMI-DHZHZOJOSA-N
MW439.52 g/mol
LogP4.29
Rot. Bonds8

About (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 141389683) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID141389683
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESC#Cc1cccc(Nc2nc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc3cc2C#N)c1
InChIInChI=1S/C26H25N5O2/c1-5-18-9-7-10-21(13-18)28-26-20(17-27)14-19-15-23(24(33-6-2)16-22(19)30-26)29-25(32)11-8-12-31(3)4/h1,7-11,13-16H,6,12H2,2-4H3,(H,28,30)(H,29,32)/b11-8+
InChIKeySVBRNZHUDPNEMI-DHZHZOJOSA-N
XLogP4.29
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
CID 175061785
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-[4-(1,3-benzothiazol-2-ylmethoxy)-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11399331
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 143981785
N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 85426472
ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270063
(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 11649536
N-[4-(3-chloro-4-fluoroanilino)-2-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68742221
but-2-enedioic acid;N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 67307521
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;sulfuric acid
CID 155100609

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 141389683) is (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is C#Cc1cccc(Nc2nc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc3cc2C#N)c1.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SVBRNZHUDPNEMI-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-5-18-9-7-10-21(13-18)28-26-20(17-27)14-19-15-23(24(33-6-2)16-22(19)30-26)29-25(32)11-8-12-31(3)4/h1,7-11,13-16H,6,12H2,2-4H3,(H,28,30)(H,29,32)/b11-8+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 141389683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).