2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid

C30H35NO2 — CID 22990659

IUPAC2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid
SMILESO=C(O)C(CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)C1CCCCC1
InChIInChI=1S/C30H35NO2/c32-30(33)28(22-8-2-1-3-9-22)18-21-31-19-16-25(17-20-31)29-26-12-6-4-10-23(26)14-15-24-11-5-7-13-27(24)29/h4-7,10-15,22,28H,1-3,8-9,16-21H2,(H,32,33)
InChIKeyKFLSPUIGVVYTNY-UHFFFAOYSA-N
MW441.62 g/mol
LogP6.74
Rot. Bonds5

About 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid

2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid (PubChem CID 22990659) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid
PubChem CID22990659
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Name2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid
SMILESO=C(O)C(CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)C1CCCCC1
InChIInChI=1S/C30H35NO2/c32-30(33)28(22-8-2-1-3-9-22)18-21-31-19-16-25(17-20-31)29-26-12-6-4-10-23(26)14-15-24-11-5-7-13-27(24)29/h4-7,10-15,22,28H,1-3,8-9,16-21H2,(H,32,33)
InChIKeyKFLSPUIGVVYTNY-UHFFFAOYSA-N
XLogP6.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]hexanoic acid;hydrochloride
CID 67914039
1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
CID 22990895
1-(3-piperidin-2-ylpropyl)-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990849
3-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]cyclohexan-1-one
CID 57301912
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
2-phenyl-7-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]heptanenitrile;hydrochloride
CID 22990844
1-[1-cyclohexyl-3-[3-cyclohexyl-2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]sulfanylpropan-2-yl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine;hydrochloride
CID 70024522
4-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butyl]aniline;dihydrochloride
CID 70024348
1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 44814805
1-(4-fluorophenyl)-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 22990894
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
2-(1-methylpyrrol-2-yl)-5-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]pentanenitrile;hydrochloride
CID 22990740

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid?
The IUPAC name of 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid (CID 22990659) is 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid.
What is the SMILES notation for 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid?
The canonical SMILES for 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid is O=C(O)C(CCN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid?
The InChIKey is KFLSPUIGVVYTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO2/c32-30(33)28(22-8-2-1-3-9-22)18-21-31-19-16-25(17-20-31)29-26-12-6-4-10-23(26)14-15-24-11-5-7-13-27(24)29/h4-7,10-15,22,28H,1-3,8-9,16-21H2,(H,32,33).
What are the key properties of 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid?
2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid has a molecular weight of 441.62 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 22990659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).