4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline

C34H38ClN5 — CID 129043697

About 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline

4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline (PubChem CID 129043697) has the molecular formula C34H38ClN5 and a molecular weight of 552.17 g/mol. Its IUPAC name is 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline.

Molecular Properties

• Compound Name: 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline
• PubChem CID: 129043697
• Molecular Formula: C34H38ClN5
• Molecular Weight: 552.17 g/mol
• Exact Mass: 551.28
• IUPAC Name: 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline
• SMILES: C/C=C\C(=C/C=C/CC)C(c1ccc2nc(N3CCN(C)CC3)c(-c3ccccc3)c(Cl)c2c1)c1cncn1C
• InChI: InChI=1S/C34H38ClN5/c1-5-7-9-13-25(12-6-2)31(30-23-36-24-39(30)4)27-16-17-29-28(22-27)33(35)32(26-14-10-8-11-15-26)34(37-29)40-20-18-38(3)19-21-40/h6-17,22-24,31H,5,18-21H2,1-4H3/b9-7+,12-6-,25-13+
• InChIKey: YBIYVYRNGKSCRT-ROWJTONWSA-N
• XLogP: 7.64
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.17
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline?

The IUPAC name of 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline (CID 129043697) is 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline.

What is the SMILES notation for 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline?

The canonical SMILES for 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline is C/C=C\C(=C/C=C/CC)C(c1ccc2nc(N3CCN(C)CC3)c(-c3ccccc3)c(Cl)c2c1)c1cncn1C.

What is the InChIKey of 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline?

The InChIKey is YBIYVYRNGKSCRT-ROWJTONWSA-N. The full InChI is InChI=1S/C34H38ClN5/c1-5-7-9-13-25(12-6-2)31(30-23-36-24-39(30)4)27-16-17-29-28(22-27)33(35)32(26-14-10-8-11-15-26)34(37-29)40-20-18-38(3)19-21-40/h6-17,22-24,31H,5,18-21H2,1-4H3/b9-7+,12-6-,25-13+.

What are the key properties of 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline?

4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline has a molecular weight of 552.17 g/mol, XLogP of 7.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-[(2E,4E)-1-(3-methylimidazol-4-yl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-2-(4-methylpiperazin-1-yl)-3-phenylquinoline is sourced from PubChem (CID 129043697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).