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

C31H32ClNO2 — CID 22990630

IUPAC1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
SMILESCOc1ccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c(OC)c1.Cl
InChIInChI=1S/C31H31NO2.ClH/c1-33-27-16-15-25(30(22-27)34-2)10-7-19-32-20-17-26(18-21-32)31-28-11-5-3-8-23(28)13-14-24-9-4-6-12-29(24)31;/h3-16,22H,17-21H2,1-2H3;1H/b10-7+;
InChIKeyMZQFHOJHNRDNKK-HCUGZAAXSA-N
MW486.06 g/mol
LogP7.22
Rot. Bonds5

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

1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride (PubChem CID 22990630) has the molecular formula C31H32ClNO2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
PubChem CID22990630
Molecular FormulaC31H32ClNO2
Molecular Weight486.06 g/mol
Exact Mass485.21
IUPAC Name1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
SMILESCOc1ccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c(OC)c1.Cl
InChIInChI=1S/C31H31NO2.ClH/c1-33-27-16-15-25(30(22-27)34-2)10-7-19-32-20-17-26(18-21-32)31-28-11-5-3-8-23(28)13-14-24-9-4-6-12-29(24)31;/h3-16,22H,17-21H2,1-2H3;1H/b10-7+;
InChIKeyMZQFHOJHNRDNKK-HCUGZAAXSA-N
XLogP7.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 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]benzoate;hydrochloride
CID 22990780
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
CID 22990842
N-[4-[(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]acetamide
CID 19749649
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
CID 53428072
N-[4-[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]butanamide
CID 54132859
1-[(Z)-2-[2-[(E)-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]ethenyl]-2,4-dimethoxybenzene
CID 171376648
1-[(3-methylphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 19792618
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234
[4-methoxy-2-[1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26329530
4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]aniline
CID 19792635

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
The IUPAC name of 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride (CID 22990630) is 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride.
What is the SMILES notation for 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
The canonical SMILES for 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride is COc1ccc(/C=C/CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c(OC)c1.Cl.
What is the InChIKey of 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
The InChIKey is MZQFHOJHNRDNKK-HCUGZAAXSA-N. The full InChI is InChI=1S/C31H31NO2.ClH/c1-33-27-16-15-25(30(22-27)34-2)10-7-19-32-20-17-26(18-21-32)31-28-11-5-3-8-23(28)13-14-24-9-4-6-12-29(24)31;/h3-16,22H,17-21H2,1-2H3;1H/b10-7+;.
What are the key properties of 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride?
1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride has a molecular weight of 486.06 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride is sourced from PubChem (CID 22990630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).