4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide

C30H28N6O — CID 157044103

About 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide

4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide (PubChem CID 157044103) has the molecular formula C30H28N6O and a molecular weight of 488.60 g/mol. Its IUPAC name is 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide
• PubChem CID: 157044103
• Molecular Formula: C30H28N6O
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.23
• IUPAC Name: 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide
• SMILES: CC/C(=C\C=N\C)Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C#N)cc34)c(C)c2)cc1
• InChI: InChI=1S/C30H28N6O/c1-4-23(13-15-32-3)34-24-7-9-25(10-8-24)35-30(37)22-6-12-27(20(2)17-22)36-29-14-16-33-28-11-5-21(19-31)18-26(28)29/h5-18,34H,4H2,1-3H3,(H,33,36)(H,35,37)/b23-13+,32-15+
• InChIKey: ZTYKDURKTKJVOU-NELQVORSSA-N
• XLogP: 6.82
• TPSA: 102.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.60
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide?

The IUPAC name of 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide (CID 157044103) is 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide.

What is the SMILES notation for 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide?

The canonical SMILES for 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide is CC/C(=C\C=N\C)Nc1ccc(NC(=O)c2ccc(Nc3ccnc4ccc(C#N)cc34)c(C)c2)cc1.

What is the InChIKey of 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide?

The InChIKey is ZTYKDURKTKJVOU-NELQVORSSA-N. The full InChI is InChI=1S/C30H28N6O/c1-4-23(13-15-32-3)34-24-7-9-25(10-8-24)35-30(37)22-6-12-27(20(2)17-22)36-29-14-16-33-28-11-5-21(19-31)18-26(28)29/h5-18,34H,4H2,1-3H3,(H,33,36)(H,35,37)/b23-13+,32-15+.

What are the key properties of 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide?

4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide has a molecular weight of 488.60 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[4-[[(E)-1-methyliminopent-2-en-3-yl]amino]phenyl]benzamide is sourced from PubChem (CID 157044103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).