8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline

C30H35FN4O — CID 143686547

About 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline

8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline (PubChem CID 143686547) has the molecular formula C30H35FN4O and a molecular weight of 486.64 g/mol. Its IUPAC name is 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline.

Molecular Properties

• Compound Name: 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline
• PubChem CID: 143686547
• Molecular Formula: C30H35FN4O
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.28
• IUPAC Name: 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline
• SMILES: C=C/C=C\c1cc(OC)cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c1C
• InChI: InChI=1S/C30H35FN4O/c1-4-5-7-23-20-25(36-3)21-29(22(23)2)35-18-16-33(17-19-35)24-11-14-34(15-12-24)28-10-9-27(31)26-8-6-13-32-30(26)28/h4-10,13,20-21,24H,1,11-12,14-19H2,2-3H3/b7-5-
• InChIKey: WOGQXNZPZCJVIS-ALCCZGGFSA-N
• XLogP: 5.68
• TPSA: 31.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.68
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 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline?

The IUPAC name of 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline (CID 143686547) is 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline.

What is the SMILES notation for 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline?

The canonical SMILES for 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline is C=C/C=C\c1cc(OC)cc(N2CCN(C3CCN(c4ccc(F)c5cccnc45)CC3)CC2)c1C.

What is the InChIKey of 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline?

The InChIKey is WOGQXNZPZCJVIS-ALCCZGGFSA-N. The full InChI is InChI=1S/C30H35FN4O/c1-4-5-7-23-20-25(36-3)21-29(22(23)2)35-18-16-33(17-19-35)24-11-14-34(15-12-24)28-10-9-27(31)26-8-6-13-32-30(26)28/h4-10,13,20-21,24H,1,11-12,14-19H2,2-3H3/b7-5-.

What are the key properties of 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline?

8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline has a molecular weight of 486.64 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[3-[(1Z)-buta-1,3-dienyl]-5-methoxy-2-methylphenyl]piperazin-1-yl]piperidin-1-yl]-5-fluoroquinoline is sourced from PubChem (CID 143686547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).