(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C29H30ClN7O3 — CID 11180494

IUPAC(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C29H30ClN7O3/c1-5-39-26-15-23-21(14-24(26)35-28(38)7-6-11-36(2)3)29(19(16-31)17-33-23)34-20-8-9-25(22(30)13-20)40-18-27-32-10-12-37(27)4/h6-10,12-15,17H,5,11,18H2,1-4H3,(H,33,34)(H,35,38)/b7-6+
InChIKeyOZHWQXHMFVYGIW-VOTSOKGWSA-N
MW560.06 g/mol
LogP5.27
Rot. Bonds11

About (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 11180494) has the molecular formula C29H30ClN7O3 and a molecular weight of 560.06 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
PubChem CID11180494
Molecular FormulaC29H30ClN7O3
Molecular Weight560.06 g/mol
Exact Mass559.21
IUPAC Name(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
SMILESCCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C29H30ClN7O3/c1-5-39-26-15-23-21(14-24(26)35-28(38)7-6-11-36(2)3)29(19(16-31)17-33-23)34-20-8-9-25(22(30)13-20)40-18-27-32-10-12-37(27)4/h6-10,12-15,17H,5,11,18H2,1-4H3,(H,33,34)(H,35,38)/b7-6+
InChIKeyOZHWQXHMFVYGIW-VOTSOKGWSA-N
XLogP5.27
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide with MolForge

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(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
CID 11751635

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 11180494) is (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
The InChIKey is OZHWQXHMFVYGIW-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H30ClN7O3/c1-5-39-26-15-23-21(14-24(26)35-28(38)7-6-11-36(2)3)29(19(16-31)17-33-23)34-20-8-9-25(22(30)13-20)40-18-27-32-10-12-37(27)4/h6-10,12-15,17H,5,11,18H2,1-4H3,(H,33,34)(H,35,38)/b7-6+.
What are the key properties of (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 560.06 g/mol, XLogP of 5.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 11180494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).