(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate

C30H31N5O7 — CID 175061785

IUPAC(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)C=CCN(C)C)cc23)c1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H25N5O2.C4H4O4.H2O/c1-5-18-9-7-10-20(13-18)29-26-19(16-27)17-28-22-15-24(33-6-2)23(14-21(22)26)30-25(32)11-8-12-31(3)4;5-3(6)1-2-4(7)8;/h1,7-11,13-15,17H,6,12H2,2-4H3,(H,28,29)(H,30,32);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyVDXAIRBYBDODDI-FJOGWHKWSA-N
MW573.61 g/mol
LogP3.17
Rot. Bonds10

About (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate

(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate (PubChem CID 175061785) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
PubChem CID175061785
Molecular FormulaC30H31N5O7
Molecular Weight573.61 g/mol
Exact Mass573.22
IUPAC Name(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)C=CCN(C)C)cc23)c1.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H25N5O2.C4H4O4.H2O/c1-5-18-9-7-10-20(13-18)29-26-19(16-27)17-28-22-15-24(33-6-2)23(14-21(22)26)30-25(32)11-8-12-31(3)4;5-3(6)1-2-4(7)8;/h1,7-11,13-15,17H,6,12H2,2-4H3,(H,28,29)(H,30,32);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyVDXAIRBYBDODDI-FJOGWHKWSA-N
XLogP3.17
TPSA196.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-cyano-7-ethoxy-2-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 141389683
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-(4-amino-3-chloroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 11294236
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
N-[4-[4-[benzyl(methyl)amino]-3-chloroanilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 85426472
(E)-N-[4-(3-bromoanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
CID 11649536
(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-(3-bromoanilino)-3-cyano-7-methoxyquinolin-6-yl]-4-(diethylamino)but-2-enamide
CID 54274159
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[[(1S)-1-hydroxyethyl]-methylamino]but-2-enamide
CID 146255801
(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;sulfuric acid
CID 155100609
(E)-N-[4-[3-chloro-4-[(5-propan-2-yl-2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179318

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate (CID 175061785) is (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate is C#Cc1cccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)C=CCN(C)C)cc23)c1.O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate?
The InChIKey is VDXAIRBYBDODDI-FJOGWHKWSA-N. The full InChI is InChI=1S/C26H25N5O2.C4H4O4.H2O/c1-5-18-9-7-10-20(13-18)29-26-19(16-27)17-28-22-15-24(33-6-2)23(14-21(22)26)30-25(32)11-8-12-31(3)4;5-3(6)1-2-4(7)8;/h1,7-11,13-15,17H,6,12H2,2-4H3,(H,28,29)(H,30,32);1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate?
(Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate has a molecular weight of 573.61 g/mol, XLogP of 3.17, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[3-cyano-7-ethoxy-4-(3-ethynylanilino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide;hydrate is sourced from PubChem (CID 175061785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).