4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline

C38H40N2O — CID 122591229

About 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline

4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline (PubChem CID 122591229) has the molecular formula C38H40N2O and a molecular weight of 540.75 g/mol. Its IUPAC name is 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline.

Molecular Properties

• Compound Name: 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline
• PubChem CID: 122591229
• Molecular Formula: C38H40N2O
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.31
• IUPAC Name: 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline
• SMILES: C=CCOC(c1ccnc2ccccc12)C(C)CC1CCN(Cc2c3ccccc3cc3ccccc23)CC1C=C
• InChI: InChI=1S/C38H40N2O/c1-4-22-41-38(35-18-20-39-37-17-11-10-16-34(35)37)27(3)23-29-19-21-40(25-28(29)5-2)26-36-32-14-8-6-12-30(32)24-31-13-7-9-15-33(31)36/h4-18,20,24,27-29,38H,1-2,19,21-23,25-26H2,3H3
• InChIKey: ZXTSMQDQTIHCTP-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline?

The IUPAC name of 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline (CID 122591229) is 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline.

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

The canonical SMILES for 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline is C=CCOC(c1ccnc2ccccc12)C(C)CC1CCN(Cc2c3ccccc3cc3ccccc23)CC1C=C.

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

The InChIKey is ZXTSMQDQTIHCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O/c1-4-22-41-38(35-18-20-39-37-17-11-10-16-34(35)37)27(3)23-29-19-21-40(25-28(29)5-2)26-36-32-14-8-6-12-30(32)24-31-13-7-9-15-33(31)36/h4-18,20,24,27-29,38H,1-2,19,21-23,25-26H2,3H3.

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

4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline has a molecular weight of 540.75 g/mol, XLogP of 9.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-(anthracen-9-ylmethyl)-3-ethenylpiperidin-4-yl]-2-methyl-1-prop-2-enoxypropyl]quinoline is sourced from PubChem (CID 122591229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).