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

C32H34ClNO3 — CID 70024576

IUPAC4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride
SMILESCOc1cc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C32H33NO3.ClH/c1-34-29-21-23(22-30(35-2)32(29)36-3)9-8-18-33-19-16-26(17-20-33)31-27-12-6-4-10-24(27)14-15-25-11-5-7-13-28(25)31;/h4-15,21-22H,16-20H2,1-3H3;1H/b9-8+;
InChIKeyFSEXROTYMIRXEU-HRNDJLQDSA-N
MW516.08 g/mol
LogP7.23
Rot. Bonds6

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

4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride (PubChem CID 70024576) has the molecular formula C32H34ClNO3 and a molecular weight of 516.08 g/mol. Its IUPAC name is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride
PubChem CID70024576
Molecular FormulaC32H34ClNO3
Molecular Weight516.08 g/mol
Exact Mass515.22
IUPAC Name4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride
SMILESCOc1cc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc(OC)c1OC.Cl
InChIInChI=1S/C32H33NO3.ClH/c1-34-29-21-23(22-30(35-2)32(29)36-3)9-8-18-33-19-16-26(17-20-33)31-27-12-6-4-10-24(27)14-15-25-11-5-7-13-28(25)31;/h4-15,21-22H,16-20H2,1-3H3;1H/b9-8+;
InChIKeyFSEXROTYMIRXEU-HRNDJLQDSA-N
XLogP7.23
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.08
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride?
The IUPAC name of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride (CID 70024576) is 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride.
What is the SMILES notation for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride?
The canonical SMILES for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride is COc1cc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc(OC)c1OC.Cl.
What is the InChIKey of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride?
The InChIKey is FSEXROTYMIRXEU-HRNDJLQDSA-N. The full InChI is InChI=1S/C32H33NO3.ClH/c1-34-29-21-23(22-30(35-2)32(29)36-3)9-8-18-33-19-16-26(17-20-33)31-27-12-6-4-10-24(27)14-15-25-11-5-7-13-28(25)31;/h4-15,21-22H,16-20H2,1-3H3;1H/b9-8+;.
What are the key properties of 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride?
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride has a molecular weight of 516.08 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]piperidine;hydrochloride is sourced from PubChem (CID 70024576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).