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

C29H30ClNO2 — CID 22990842

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
SMILESCOc1cccc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1OC.Cl
InChIInChI=1S/C29H29NO2.ClH/c1-31-27-13-7-10-24(29(27)32-2)20-30-18-16-23(17-19-30)28-25-11-5-3-8-21(25)14-15-22-9-4-6-12-26(22)28;/h3-15H,16-20H2,1-2H3;1H
InChIKeyPIHBRZCLNMBXIX-UHFFFAOYSA-N
MW460.02 g/mol
LogP6.71
Rot. Bonds4

About 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

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 (PubChem CID 22990842) has the molecular formula C29H30ClNO2 and a molecular weight of 460.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
PubChem CID22990842
Molecular FormulaC29H30ClNO2
Molecular Weight460.02 g/mol
Exact Mass459.20
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
SMILESCOc1cccc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1OC.Cl
InChIInChI=1S/C29H29NO2.ClH/c1-31-27-13-7-10-24(29(27)32-2)20-30-18-16-23(17-19-30)28-25-11-5-3-8-21(25)14-15-22-9-4-6-12-26(22)28;/h3-15H,16-20H2,1-2H3;1H
InChIKeyPIHBRZCLNMBXIX-UHFFFAOYSA-N
XLogP6.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine
CID 1126217
2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethanol
CID 2223715
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969
1-[(2-chlorophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367093
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 139802276
1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
CID 139802281
1-benzhydryl-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328266
6-[(2,3-dimethoxyphenyl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928302
1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 44814805
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)c1OC.Cl.
What is the InChIKey of 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?
The InChIKey is PIHBRZCLNMBXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2.ClH/c1-31-27-13-7-10-24(29(27)32-2)20-30-18-16-23(17-19-30)28-25-11-5-3-8-21(25)14-15-22-9-4-6-12-26(22)28;/h3-15H,16-20H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 460.02 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22990842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).