(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

C44H63ClN6O4 — CID 177179589

About (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

(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 (PubChem CID 177179589) has the molecular formula C44H63ClN6O4 and a molecular weight of 775.48 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-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane.

Molecular Properties

• Compound Name: (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
• PubChem CID: 177179589
• Molecular Formula: C44H63ClN6O4
• Molecular Weight: 775.48 g/mol
• Exact Mass: 774.46
• IUPAC Name: (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
• SMILES: CC.CC.CC.CC.CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C36H39ClN6O4.4C2H6/c1-5-46-34-19-31-27(18-32(34)42-35(44)7-6-14-43(3)4)36(28(20-38)23(2)40-31)41-26-9-11-33(29(37)17-26)47-22-24-8-10-30(39-21-24)25-12-15-45-16-13-25;4*1-2/h6-11,17-19,21,25H,5,12-16,22H2,1-4H3,(H,40,41)(H,42,44);4*1-2H3/b7-6+
• InChIKey: CBLWQEJRWISZTC-MNPOOLNOSA-N
• XLogP: 11.24
• TPSA: 121.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.48
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane?

The IUPAC name of (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) is (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.

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-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane?

The canonical SMILES for (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 is CC.CC.CC.CC.CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccc(C5CCOCC5)nc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (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?

The InChIKey is CBLWQEJRWISZTC-MNPOOLNOSA-N. The full InChI is InChI=1S/C36H39ClN6O4.4C2H6/c1-5-46-34-19-31-27(18-32(34)42-35(44)7-6-14-43(3)4)36(28(20-38)23(2)40-31)41-26-9-11-33(29(37)17-26)47-22-24-8-10-30(39-21-24)25-12-15-45-16-13-25;4*1-2/h6-11,17-19,21,25H,5,12-16,22H2,1-4H3,(H,40,41)(H,42,44);4*1-2H3/b7-6+;;;;.

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-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane?

(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 has a molecular weight of 775.48 g/mol, XLogP of 11.24, 12 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-[[6-(oxan-4-yl)-3-pyridinyl]methoxy]anilino]-3-cyano-7-ethoxy-2-methylquinolin-6-yl]-4-(dimethylamino)but-2-enamide;ethane is sourced from PubChem (CID 177179589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).