methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate

C22H21NO2 — CID 5327764

IUPACmethyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C22H21NO2/c1-25-22(24)23-14-12-18(13-15-23)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
InChIKeyYMRCGLNASQTSNZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.83
Rot. Bonds

About methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate

methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate (PubChem CID 5327764) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate
PubChem CID5327764
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Namemethyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C22H21NO2/c1-25-22(24)23-14-12-18(13-15-23)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
InChIKeyYMRCGLNASQTSNZ-UHFFFAOYSA-N
XLogP4.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate with MolForge

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Related Compounds

Cyproheptadine
CID 2913
Cyproheptadine Hydrochloride
CID 13770
4-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine
CID 168897
Ethyl 4-(3-phenylpropyl)piperazine-1-carboxylate
CID 783518
Methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
Ethyl 4-(2,2-diphenylethyl)-1-piperazinecarboxylate
CID 783574
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]ethanone
CID 14885641
1-[4-(2-Tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]ethanone
CID 524039
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
Piperidine, 4-(5H-dibenzoa,dcyclohepten-5-ylidene)-1-methyl-, hydrochloride, hydrate (2:3)
CID 45157477
Methyl 4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
CID 491983

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate?
The IUPAC name of methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate (CID 5327764) is methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate?
The canonical SMILES for methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate is COC(=O)N1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate?
The InChIKey is YMRCGLNASQTSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-25-22(24)23-14-12-18(13-15-23)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3.
What are the key properties of methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate?
methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine-1-carboxylate is sourced from PubChem (CID 5327764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).