(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide

C31H36N8O2 — CID 177179110

IUPAC(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc4c(cnn4CC)c3)c2cc1NC(=O)/C=C/CN1CCNCC1
InChIInChI=1S/C31H36N8O2/c1-4-25-24(19-32)31(35-22-9-10-28-21(16-22)20-34-39(28)5-2)23-17-27(29(41-6-3)18-26(23)36-25)37-30(40)8-7-13-38-14-11-33-12-15-38/h7-10,16-18,20,33H,4-6,11-15H2,1-3H3,(H,35,36)(H,37,40)/b8-7+
InChIKeyFBNANAGFNPPWJO-BQYQJAHWSA-N
MW552.68 g/mol
LogP4.58
Rot. Bonds10

About (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide

(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide (PubChem CID 177179110) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
PubChem CID177179110
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Name(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
SMILESCCOc1cc2nc(CC)c(C#N)c(Nc3ccc4c(cnn4CC)c3)c2cc1NC(=O)/C=C/CN1CCNCC1
InChIInChI=1S/C31H36N8O2/c1-4-25-24(19-32)31(35-22-9-10-28-21(16-22)20-34-39(28)5-2)23-17-27(29(41-6-3)18-26(23)36-25)37-30(40)8-7-13-38-14-11-33-12-15-38/h7-10,16-18,20,33H,4-6,11-15H2,1-3H3,(H,35,36)(H,37,40)/b8-7+
InChIKeyFBNANAGFNPPWJO-BQYQJAHWSA-N
XLogP4.58
TPSA120.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
(E)-4-chloro-N-[3-cyano-7-ethoxy-2-ethyl-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]quinolin-6-yl]but-2-enamide
CID 177179278
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-[(6-methyl-2-pyridinyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179386
(E)-N-[4-[4-[(E)-3-amino-2-(methyliminomethyl)prop-2-enoxy]-3-chloroanilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179443
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[[2-(pyridin-2-ylmethyl)indazol-5-yl]amino]quinolin-6-yl]-4-[(3R)-3-methylmorpholin-4-yl]but-2-enamide
CID 177179646
(E)-N-[4-(3-chloro-4-methoxyphenoxy)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(4-methylpiperazin-1-yl)but-2-enamide
CID 177179327
(E)-4-amino-N-(4-amino-3-cyano-7-ethoxy-2-ethylquinolin-6-yl)but-2-enamide
CID 177179665
(E)-N-[4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179634
N-[4-(3-chloro-4-phenylmethoxyanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-pyrrolidin-1-ylbut-2-enamide
CID 72963993
(E)-N-[3-cyano-7-ethoxy-4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
CID 50939584
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
The IUPAC name of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide (CID 177179110) is (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3ccc4c(cnn4CC)c3)c2cc1NC(=O)/C=C/CN1CCNCC1.
What is the InChIKey of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
The InChIKey is FBNANAGFNPPWJO-BQYQJAHWSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-4-25-24(19-32)31(35-22-9-10-28-21(16-22)20-34-39(28)5-2)23-17-27(29(41-6-3)18-26(23)36-25)37-30(40)8-7-13-38-14-11-33-12-15-38/h7-10,16-18,20,33H,4-6,11-15H2,1-3H3,(H,35,36)(H,37,40)/b8-7+.
What are the key properties of (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide?
(E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide has a molecular weight of 552.68 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-7-ethoxy-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide is sourced from PubChem (CID 177179110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).