prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride

C28H35ClN2O6 — CID 10626071

About prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride

prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride (PubChem CID 10626071) has the molecular formula C28H35ClN2O6 and a molecular weight of 531.05 g/mol. Its IUPAC name is prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride.

Molecular Properties

• Compound Name: prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride
• PubChem CID: 10626071
• Molecular Formula: C28H35ClN2O6
• Molecular Weight: 531.05 g/mol
• Exact Mass: 530.22
• IUPAC Name: prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride
• SMILES: C=CCOC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)C[NH2+]CC4)C(=O)OCC)cc2)CC1.[Cl-]
• InChI: InChI=1S/C28H34N2O6.ClH/c1-3-17-34-28(32)30-15-12-24(13-16-30)35-23-8-6-21(7-9-23)26(27(31)33-4-2)36-25-10-5-20-11-14-29-19-22(20)18-25;/h3,5-10,18,24,26,29H,1,4,11-17,19H2,2H3;1H
• InChIKey: GYGPNCHDDKOYGB-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 90.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.05
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride?

The IUPAC name of prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride (CID 10626071) is prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride.

What is the SMILES notation for prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride?

The canonical SMILES for prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride is C=CCOC(=O)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)C[NH2+]CC4)C(=O)OCC)cc2)CC1.[Cl-].

What is the InChIKey of prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride?

The InChIKey is GYGPNCHDDKOYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6.ClH/c1-3-17-34-28(32)30-15-12-24(13-16-30)35-23-8-6-21(7-9-23)26(27(31)33-4-2)36-25-10-5-20-11-14-29-19-22(20)18-25;/h3,5-10,18,24,26,29H,1,4,11-17,19H2,2H3;1H.

What are the key properties of prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride?

prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride has a molecular weight of 531.05 g/mol, XLogP of 0.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-[4-[2-ethoxy-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-2-ium-7-yloxy)ethyl]phenoxy]piperidine-1-carboxylate chloride is sourced from PubChem (CID 10626071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).