[3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride

C32H32ClNO3 — CID 22990761

About [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride

[3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride (PubChem CID 22990761) has the molecular formula C32H32ClNO3 and a molecular weight of 514.07 g/mol. Its IUPAC name is [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride.

Molecular Properties

• Compound Name: [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride
• PubChem CID: 22990761
• Molecular Formula: C32H32ClNO3
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.21
• IUPAC Name: [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride
• SMILES: COCC(=O)Oc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1.Cl
• InChI: InChI=1S/C32H31NO3.ClH/c1-35-23-31(34)36-28-12-6-8-24(22-28)9-7-19-33-20-17-27(18-21-33)32-29-13-4-2-10-25(29)15-16-26-11-3-5-14-30(26)32;/h2-16,22H,17-21,23H2,1H3;1H/b9-7+
• InChIKey: URUBRRZYFYWBDQ-BXTVWIJMSA-N
• XLogP: 6.76
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride?

The IUPAC name of [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride (CID 22990761) is [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride.

What is the SMILES notation for [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride?

The canonical SMILES for [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride is COCC(=O)Oc1cccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1.Cl.

What is the InChIKey of [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride?

The InChIKey is URUBRRZYFYWBDQ-BXTVWIJMSA-N. The full InChI is InChI=1S/C32H31NO3.ClH/c1-35-23-31(34)36-28-12-6-8-24(22-28)9-7-19-33-20-17-27(18-21-33)32-29-13-4-2-10-25(29)15-16-26-11-3-5-14-30(26)32;/h2-16,22H,17-21,23H2,1H3;1H/b9-7+;.

What are the key properties of [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride?

[3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride has a molecular weight of 514.07 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]prop-1-enyl]phenyl] 2-methoxyacetate;hydrochloride is sourced from PubChem (CID 22990761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).