4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline

C37H36N2O — CID 171377273

About 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline

4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline (PubChem CID 171377273) has the molecular formula C37H36N2O and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline.

Molecular Properties

• Compound Name: 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline
• PubChem CID: 171377273
• Molecular Formula: C37H36N2O
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.28
• IUPAC Name: 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline
• SMILES: C=CCO/C(=C\CC1CCN(Cc2c3ccccc3cc3ccccc23)CC1C=C)c1ccnc2ccccc12
• InChI: InChI=1S/C37H36N2O/c1-3-23-40-37(34-19-21-38-36-16-10-9-15-33(34)36)18-17-28-20-22-39(25-27(28)4-2)26-35-31-13-7-5-11-29(31)24-30-12-6-8-14-32(30)35/h3-16,18-19,21,24,27-28H,1-2,17,20,22-23,25-26H2/b37-18-
• InChIKey: FVJOGWUPNNVCLO-AEVGBRMKSA-N
• XLogP: 8.80
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline?

The IUPAC name of 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline (CID 171377273) is 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline.

What is the SMILES notation for 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline?

The canonical SMILES for 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline is C=CCO/C(=C\CC1CCN(Cc2c3ccccc3cc3ccccc23)CC1C=C)c1ccnc2ccccc12.

What is the InChIKey of 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline?

The InChIKey is FVJOGWUPNNVCLO-AEVGBRMKSA-N. The full InChI is InChI=1S/C37H36N2O/c1-3-23-40-37(34-19-21-38-36-16-10-9-15-33(34)36)18-17-28-20-22-39(25-27(28)4-2)26-35-31-13-7-5-11-29(31)24-30-12-6-8-14-32(30)35/h3-16,18-19,21,24,27-28H,1-2,17,20,22-23,25-26H2/b37-18-.

What are the key properties of 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline?

4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline has a molecular weight of 524.71 g/mol, XLogP of 8.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-1-prop-2-enoxyprop-1-enyl]quinoline is sourced from PubChem (CID 171377273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).