4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile

C34H34ClN5O3 — CID 152805247

About 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile (PubChem CID 152805247) has the molecular formula C34H34ClN5O3 and a molecular weight of 596.13 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
• PubChem CID: 152805247
• Molecular Formula: C34H34ClN5O3
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.24
• IUPAC Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCCN1C
• InChI: InChI=1S/C34H34ClN5O3/c1-3-42-33-19-31-29(17-23(33)16-28(41)12-11-27-9-5-7-15-40(27)2)34(24(20-36)21-38-31)39-25-10-13-32(30(35)18-25)43-22-26-8-4-6-14-37-26/h4,6,8,10-14,17-19,21,27H,3,5,7,9,15-16,22H2,1-2H3,(H,38,39)/b12-11+
• InChIKey: SPJBJFPWPPKKLX-VAWYXSNFSA-N
• XLogP: 7.03
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile (CID 152805247) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCCN1C.

What is the InChIKey of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?

The InChIKey is SPJBJFPWPPKKLX-VAWYXSNFSA-N. The full InChI is InChI=1S/C34H34ClN5O3/c1-3-42-33-19-31-29(17-23(33)16-28(41)12-11-27-9-5-7-15-40(27)2)34(24(20-36)21-38-31)39-25-10-13-32(30(35)18-25)43-22-26-8-4-6-14-37-26/h4,6,8,10-14,17-19,21,27H,3,5,7,9,15-16,22H2,1-2H3,(H,38,39)/b12-11+.

What are the key properties of 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile?

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile has a molecular weight of 596.13 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpiperidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 152805247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).