4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane

C39H53ClN6O3 — CID 177179202

About 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane

4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane (PubChem CID 177179202) has the molecular formula C39H53ClN6O3 and a molecular weight of 689.35 g/mol. Its IUPAC name is 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane.

Molecular Properties

• Compound Name: 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane
• PubChem CID: 177179202
• Molecular Formula: C39H53ClN6O3
• Molecular Weight: 689.35 g/mol
• Exact Mass: 688.39
• IUPAC Name: 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane
• SMILES: CC.CC.CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccc(C(C)C)nc4)c(Cl)c3)c2cc1NC.CN(C)C/C=C/C=O
• InChI: InChI=1S/C29H30ClN5O2.C6H11NO.2C2H6/c1-6-36-28-13-25-21(12-26(28)32-5)29(22(14-31)18(4)34-25)35-20-8-10-27(23(30)11-20)37-16-19-7-9-24(17(2)3)33-15-19;1-7(2)5-3-4-6-8;2*1-2/h7-13,15,17,32H,6,16H2,1-5H3,(H,34,35);3-4,6H,5H2,1-2H3;2*1-2H3/b;4-3+
• InChIKey: XAXFOQXGYKUJQO-NXZCPFRHSA-N
• XLogP: 9.71
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.35
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane?

The IUPAC name of 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane (CID 177179202) is 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane.

What is the SMILES notation for 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane?

The canonical SMILES for 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane is CC.CC.CCOc1cc2nc(C)c(C#N)c(Nc3ccc(OCc4ccc(C(C)C)nc4)c(Cl)c3)c2cc1NC.CN(C)C/C=C/C=O.

What is the InChIKey of 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane?

The InChIKey is XAXFOQXGYKUJQO-NXZCPFRHSA-N. The full InChI is InChI=1S/C29H30ClN5O2.C6H11NO.2C2H6/c1-6-36-28-13-25-21(12-26(28)32-5)29(22(14-31)18(4)34-25)35-20-8-10-27(23(30)11-20)37-16-19-7-9-24(17(2)3)33-15-19;1-7(2)5-3-4-6-8;2*1-2/h7-13,15,17,32H,6,16H2,1-5H3,(H,34,35);3-4,6H,5H2,1-2H3;2*1-2H3/b;4-3+;;.

What are the key properties of 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane?

4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane has a molecular weight of 689.35 g/mol, XLogP of 9.71, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-[(6-propan-2-yl-3-pyridinyl)methoxy]anilino]-7-ethoxy-2-methyl-6-(methylamino)quinoline-3-carbonitrile;(E)-4-(dimethylamino)but-2-enal;ethane is sourced from PubChem (CID 177179202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).