(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide

C32H28ClN7O4 — CID 174685613

About (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide

(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide (PubChem CID 174685613) has the molecular formula C32H28ClN7O4 and a molecular weight of 610.07 g/mol. Its IUPAC name is (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide
• PubChem CID: 174685613
• Molecular Formula: C32H28ClN7O4
• Molecular Weight: 610.07 g/mol
• Exact Mass: 609.19
• IUPAC Name: (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide
• SMILES: N#Cc1ccccc1COc1ccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CNN)cc23)cc1Cl
• InChI: InChI=1S/C32H28ClN7O4/c33-26-12-23(7-8-29(26)43-18-21-5-2-1-4-20(21)15-34)39-32-22(16-35)17-37-27-14-30(44-24-9-11-42-19-24)28(13-25(27)32)40-31(41)6-3-10-38-36/h1-8,12-14,17,24,38H,9-11,18-19,36H2,(H,37,39)(H,40,41)/b6-3+
• InChIKey: OUZTZZZVNWZNNK-ZZXKWVIFSA-N
• XLogP: 5.08
• TPSA: 167.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.07
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide?

The IUPAC name of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide (CID 174685613) is (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide?

The canonical SMILES for (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide is N#Cc1ccccc1COc1ccc(Nc2c(C#N)cnc3cc(OC4CCOC4)c(NC(=O)/C=C/CNN)cc23)cc1Cl.

What is the InChIKey of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide?

The InChIKey is OUZTZZZVNWZNNK-ZZXKWVIFSA-N. The full InChI is InChI=1S/C32H28ClN7O4/c33-26-12-23(7-8-29(26)43-18-21-5-2-1-4-20(21)15-34)39-32-22(16-35)17-37-27-14-30(44-24-9-11-42-19-24)28(13-25(27)32)40-31(41)6-3-10-38-36/h1-8,12-14,17,24,38H,9-11,18-19,36H2,(H,37,39)(H,40,41)/b6-3+.

What are the key properties of (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide?

(E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide has a molecular weight of 610.07 g/mol, XLogP of 5.08, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-chloro-4-[(2-cyanophenyl)methoxy]anilino]-3-cyano-7-(oxolan-3-yloxy)quinolin-6-yl]-4-hydrazinylbut-2-enamide is sourced from PubChem (CID 174685613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).