[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate

C26H31NO4 — CID 67768646

IUPAC[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C26H31NO4/c28-26(29)31-22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29)/t22-/m1/s1
InChIKeyXJRJNHOBTSTTSA-JOCHJYFZSA-N
MW421.54 g/mol
LogP4.78
Rot. Bonds7

About [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate

[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate (PubChem CID 67768646) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate
PubChem CID67768646
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate
SMILESO=C(O)O[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C26H31NO4/c28-26(29)31-22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29)/t22-/m1/s1
InChIKeyXJRJNHOBTSTTSA-JOCHJYFZSA-N
XLogP4.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[3-(9-phenyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidin-3-yl] hydrogen carbonate
CID 70195877
[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate
CID 70204079
[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
CID 70100789
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
(3R)-1-[(3E)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
CID 70149895
(3R)-1-[(3Z)-3-(6-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)propyl]piperidine-3-carboxylic acid
CID 70151108
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555
4-[1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]pyrrolidin-3-yl]butanoic acid
CID 23301319
(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
CID 6438262
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
methyl 4-[(3R)-3-phenylmethoxypiperidin-1-yl]butanoate
CID 58280187
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate?
The IUPAC name of [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate (CID 67768646) is [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate?
The canonical SMILES for [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate is O=C(O)O[C@@H]1CCCN(CCCOCC=C2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate?
The InChIKey is XJRJNHOBTSTTSA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31NO4/c28-26(29)31-22-9-5-15-27(19-22)16-6-17-30-18-14-25-23-10-3-1-7-20(23)12-13-21-8-2-4-11-24(21)25/h1-4,7-8,10-11,14,22H,5-6,9,12-13,15-19H2,(H,28,29)/t22-/m1/s1.
What are the key properties of [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate?
[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate has a molecular weight of 421.54 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67768646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).