(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide

C30H31N5O4 — CID 129199353

IUPAC(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN(C)CCOC)cc23)c1
InChIInChI=1S/C30H31N5O4/c1-4-21-7-5-8-23(15-21)33-30-22(18-31)19-32-26-17-28(39-24-10-13-38-20-24)27(16-25(26)30)34-29(36)9-6-11-35(2)12-14-37-3/h1,5-9,15-17,19,24H,10-14,20H2,2-3H3,(H,32,33)(H,34,36)/b9-6+
InChIKeyFJMZJZYDZRTHGC-RMKNXTFCSA-N
MW525.61 g/mol
LogP4.07
Rot. Bonds11

About (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide

(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide (PubChem CID 129199353) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
PubChem CID129199353
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide
SMILESC#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN(C)CCOC)cc23)c1
InChIInChI=1S/C30H31N5O4/c1-4-21-7-5-8-23(15-21)33-30-22(18-31)19-32-26-17-28(39-24-10-13-38-20-24)27(16-25(26)30)34-29(36)9-6-11-35(2)12-14-37-3/h1,5-9,15-17,19,24H,10-14,20H2,2-3H3,(H,32,33)(H,34,36)/b9-6+
InChIKeyFJMZJZYDZRTHGC-RMKNXTFCSA-N
XLogP4.07
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
(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-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-[6-hydroxyhexyl(methyl)amino]but-2-enamide
CID 123569397
(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-[(3-chlorophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123316787
(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496189
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[1-hydroxyethyl(methyl)amino]but-2-enamide
CID 89496186
N-[4-[3-chloro-4-[(2-methylphenyl)methoxy]anilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123809351
(E)-N-[3-cyano-7-[(3S)-oxolan-3-yl]oxy-4-(3-prop-1-en-2-ylanilino)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 129199507
(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-[4-[(4-tert-butylphenyl)methoxy]-3-chloroanilino]-3-cyano-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 89496251

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
The IUPAC name of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide (CID 129199353) is (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide.
What is the SMILES notation for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
The canonical SMILES for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide is C#Cc1cccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CN(C)CCOC)cc23)c1.
What is the InChIKey of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
The InChIKey is FJMZJZYDZRTHGC-RMKNXTFCSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-4-21-7-5-8-23(15-21)33-30-22(18-31)19-32-26-17-28(39-24-10-13-38-20-24)27(16-25(26)30)34-29(36)9-6-11-35(2)12-14-37-3/h1,5-9,15-17,19,24H,10-14,20H2,2-3H3,(H,32,33)(H,34,36)/b9-6+.
What are the key properties of (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide?
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide has a molecular weight of 525.61 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-[2-methoxyethyl(methyl)amino]but-2-enamide is sourced from PubChem (CID 129199353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).