(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

C35H36ClN5O4 — CID 177179634

IUPAC(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
SMILESC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c(C#N)c(CC)nc2cc1OCC
InChIInChI=1S/C35H36ClN5O4/c1-4-7-34(42)41-31-17-25-30(18-33(31)44-6-3)40-28(5-2)26(19-37)35(25)39-24-9-11-32(27(36)16-24)45-21-22-8-10-29(38-20-22)23-12-14-43-15-13-23/h4,7-11,16-18,20,23H,5-6,12-15,21H2,1-3H3,(H,39,40)(H,41,42)/b7-4+
InChIKeySDJZCCMQMCJEFZ-QPJJXVBHSA-N
MW626.16 g/mol
LogP7.85
Rot. Bonds11

About (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

(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 (PubChem CID 177179634) has the molecular formula C35H36ClN5O4 and a molecular weight of 626.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177179634
Molecular FormulaC35H36ClN5O4
Molecular Weight626.16 g/mol
Exact Mass625.25
IUPAC Name(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
SMILESC/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c(C#N)c(CC)nc2cc1OCC
InChIInChI=1S/C35H36ClN5O4/c1-4-7-34(42)41-31-17-25-30(18-33(31)44-6-3)40-28(5-2)26(19-37)35(25)39-24-9-11-32(27(36)16-24)45-21-22-8-10-29(38-20-22)23-12-14-43-15-13-23/h4,7-11,16-18,20,23H,5-6,12-15,21H2,1-3H3,(H,39,40)(H,41,42)/b7-4+
InChIKeySDJZCCMQMCJEFZ-QPJJXVBHSA-N
XLogP7.85
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.16
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(E)-N-[4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane
CID 177179589
6-amino-4-[3-chloro-4-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-7-ethoxy-2-methylquinoline-3-carbonitrile;ethane
CID 177179136
(E)-4-chloro-N-[4-(3-chloro-4-methoxyanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]but-2-enamide
CID 177179315
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]prop-2-enamide
CID 177179623
(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-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 177179125
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-2-ethyl-4-[(1-ethylindazol-5-yl)amino]quinolin-6-yl]-4-piperazin-1-ylbut-2-enamide
CID 177179110
(E)-N-[4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane;fluoromethane
CID 177179246
(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
(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]pent-2-enamide
CID 118927925

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C(=O)Nc1cc2c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c(C#N)c(CC)nc2cc1OCC.
What is the InChIKey of (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?
The InChIKey is SDJZCCMQMCJEFZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C35H36ClN5O4/c1-4-7-34(42)41-31-17-25-30(18-33(31)44-6-3)40-28(5-2)26(19-37)35(25)39-24-9-11-32(27(36)16-24)45-21-22-8-10-29(38-20-22)23-12-14-43-15-13-23/h4,7-11,16-18,20,23H,5-6,12-15,21H2,1-3H3,(H,39,40)(H,41,42)/b7-4+.
What are the key properties of (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?
(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 has a molecular weight of 626.16 g/mol, XLogP of 7.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177179634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).