7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline

C29H33ClN6 — CID 145292884

About 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline

7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline (PubChem CID 145292884) has the molecular formula C29H33ClN6 and a molecular weight of 501.08 g/mol. Its IUPAC name is 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline.

Molecular Properties

• Compound Name: 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline
• PubChem CID: 145292884
• Molecular Formula: C29H33ClN6
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.25
• IUPAC Name: 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline
• SMILES: C=C/C=C(\C=C)c1cc(Cl)c2ccc(C(=C)N3CCN(C(=C)c4cn(C(C)(C)C)nn4)CC3)cc2n1
• InChI: InChI=1S/C29H33ClN6/c1-8-10-22(9-2)26-18-25(30)24-12-11-23(17-27(24)31-26)20(3)34-13-15-35(16-14-34)21(4)28-19-36(33-32-28)29(5,6)7/h8-12,17-19H,1-4,13-16H2,5-7H3/b22-10+
• InChIKey: QYRWUDNGSJHPFP-LSHDLFTRSA-N
• XLogP: 6.25
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline?

The IUPAC name of 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline (CID 145292884) is 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline.

What is the SMILES notation for 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline?

The canonical SMILES for 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline is C=C/C=C(\C=C)c1cc(Cl)c2ccc(C(=C)N3CCN(C(=C)c4cn(C(C)(C)C)nn4)CC3)cc2n1.

What is the InChIKey of 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline?

The InChIKey is QYRWUDNGSJHPFP-LSHDLFTRSA-N. The full InChI is InChI=1S/C29H33ClN6/c1-8-10-22(9-2)26-18-25(30)24-12-11-23(17-27(24)31-26)20(3)34-13-15-35(16-14-34)21(4)28-19-36(33-32-28)29(5,6)7/h8-12,17-19H,1-4,13-16H2,5-7H3/b22-10+.

What are the key properties of 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline?

7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline has a molecular weight of 501.08 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[4-[1-(1-tert-butyltriazol-4-yl)ethenyl]piperazin-1-yl]ethenyl]-4-chloro-2-[(3E)-hexa-1,3,5-trien-3-yl]quinoline is sourced from PubChem (CID 145292884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).