[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

C30H31NO3 — CID 70195877

IUPAC[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
SMILESO=C(O)OC1CCCN(CCC=C2c3ccccc3CC(c3ccccc3)c3ccccc32)C1
InChIInChI=1S/C30H31NO3/c32-30(33)34-24-13-8-18-31(21-24)19-9-17-26-25-14-5-4-12-23(25)20-29(22-10-2-1-3-11-22)28-16-7-6-15-27(26)28/h1-7,10-12,14-17,24,29H,8-9,13,18-21H2,(H,32,33)
InChIKeyXYICAYGATYCDHA-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.36
Rot. Bonds5

About [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

[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 (PubChem CID 70195877) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70195877
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name[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
SMILESO=C(O)OC1CCCN(CCC=C2c3ccccc3CC(c3ccccc3)c3ccccc32)C1
InChIInChI=1S/C30H31NO3/c32-30(33)34-24-13-8-18-31(21-24)19-9-17-26-25-14-5-4-12-23(25)20-29(22-10-2-1-3-11-22)28-16-7-6-15-27(26)28/h1-7,10-12,14-17,24,29H,8-9,13,18-21H2,(H,32,33)
InChIKeyXYICAYGATYCDHA-UHFFFAOYSA-N
XLogP6.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(3R)-1-(3-benzo[d][1,3]benzodioxocin-5-ylidenepropyl)piperidin-3-yl] hydrogen carbonate
CID 70100789
[(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
[(3R)-1-[3-(11-oxo-6H-benzo[c][1]benzazepin-5-yl)propyl]piperidin-3-yl] hydrogen carbonate
CID 70204079
1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]piperidine-3-carboxylic acid
CID 18799327
(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
3-[1-[3-(10H-anthracen-9-ylidene)propyl]pyrrolidin-3-yl]propanoic acid
CID 23301332
ethyl (3R)-1-[3-(14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenylidene)propyl]piperidine-3-carboxylate
CID 57216725
ethyl 1-[3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]piperidine-3-carboxylate
CID 70195871
(11E)-11-[3-(4-benzylpiperidin-1-yl)propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 19880301
(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
CID 67960249
(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(O)OC1CCCN(CCC=C2c3ccccc3CC(c3ccccc3)c3ccccc32)C1.
What is the InChIKey of [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?
The InChIKey is XYICAYGATYCDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c32-30(33)34-24-13-8-18-31(21-24)19-9-17-26-25-14-5-4-12-23(25)20-29(22-10-2-1-3-11-22)28-16-7-6-15-27(26)28/h1-7,10-12,14-17,24,29H,8-9,13,18-21H2,(H,32,33).
What are the key properties of [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?
[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 has a molecular weight of 453.58 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70195877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).