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

C33H32ClN5O3 — CID 148777133

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

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile (PubChem CID 148777133) has the molecular formula C33H32ClN5O3 and a molecular weight of 582.10 g/mol. Its IUPAC name is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-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-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
• PubChem CID: 148777133
• Molecular Formula: C33H32ClN5O3
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.22
• IUPAC Name: 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile
• SMILES: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCN1C
• InChI: InChI=1S/C33H32ClN5O3/c1-3-41-32-18-30-28(16-22(32)15-27(40)11-10-26-8-6-14-39(26)2)33(23(19-35)20-37-30)38-24-9-12-31(29(34)17-24)42-21-25-7-4-5-13-36-25/h4-5,7,9-13,16-18,20,26H,3,6,8,14-15,21H2,1-2H3,(H,37,38)/b11-10+
• InChIKey: OJOXRXOBTIOKSY-ZHACJKMWSA-N
• XLogP: 6.64
• TPSA: 100.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	6.64
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-methylpyrrolidin-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-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile (CID 148777133) is 4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile is CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C=C/C1CCCN1C.

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

The InChIKey is OJOXRXOBTIOKSY-ZHACJKMWSA-N. The full InChI is InChI=1S/C33H32ClN5O3/c1-3-41-32-18-30-28(16-22(32)15-27(40)11-10-26-8-6-14-39(26)2)33(23(19-35)20-37-30)38-24-9-12-31(29(34)17-24)42-21-25-7-4-5-13-36-25/h4-5,7,9-13,16-18,20,26H,3,6,8,14-15,21H2,1-2H3,(H,37,38)/b11-10+.

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

4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxy-6-[(E)-4-(1-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile has a molecular weight of 582.10 g/mol, XLogP of 6.64, 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-methylpyrrolidin-2-yl)-2-oxobut-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 148777133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).