cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate

C28H35NO2 — CID 118729887

IUPACcis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H35NO2/c1-3-31-28(30)26-15-8-9-17-27(26)29(2)20-10-16-25-23-13-6-4-11-21(23)18-19-22-12-5-7-14-24(22)25/h4-7,11-14,16,26-27H,3,8-10,15,17-20H2,1-2H3/t26-,27+/m1/s1
InChIKeyFUPLLNVZIPQQNU-SXOMAYOGSA-N
MW417.59 g/mol
LogP5.66
Rot. Bonds6

About cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate (PubChem CID 118729887) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate
PubChem CID118729887
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Namecis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1N(C)CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C28H35NO2/c1-3-31-28(30)26-15-8-9-17-27(26)29(2)20-10-16-25-23-13-6-4-11-21(23)18-19-22-12-5-7-14-24(22)25/h4-7,11-14,16,26-27H,3,8-10,15,17-20H2,1-2H3/t26-,27+/m1/s1
InChIKeyFUPLLNVZIPQQNU-SXOMAYOGSA-N
XLogP5.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate (CID 118729887) is cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1N(C)CCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate?
The InChIKey is FUPLLNVZIPQQNU-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H35NO2/c1-3-31-28(30)26-15-8-9-17-27(26)29(2)20-10-16-25-23-13-6-4-11-21(23)18-19-22-12-5-7-14-24(22)25/h4-7,11-14,16,26-27H,3,8-10,15,17-20H2,1-2H3/t26-,27+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-[methyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 118729887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).