1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine

C28H37NO — CID 54370589

IUPAC1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine
SMILESCC(C)(C)Oc1ccc2c(c1)C(C1CCN(C(C)(C)C)CC1)c1ccccc1C=C2
InChIInChI=1S/C28H37NO/c1-27(2,3)29-17-15-22(16-18-29)26-24-10-8-7-9-20(24)11-12-21-13-14-23(19-25(21)26)30-28(4,5)6/h7-14,19,22,26H,15-18H2,1-6H3
InChIKeyUSXKKKQRSRMYSV-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.99
Rot. Bonds2

About 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine

1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine (PubChem CID 54370589) has the molecular formula C28H37NO and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine.

Molecular Properties

Compound Name1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine
PubChem CID54370589
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine
SMILESCC(C)(C)Oc1ccc2c(c1)C(C1CCN(C(C)(C)C)CC1)c1ccccc1C=C2
InChIInChI=1S/C28H37NO/c1-27(2,3)29-17-15-22(16-18-29)26-24-10-8-7-9-20(24)11-12-21-13-14-23(19-25(21)26)30-28(4,5)6/h7-14,19,22,26H,15-18H2,1-6H3
InChIKeyUSXKKKQRSRMYSV-UHFFFAOYSA-N
XLogP6.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine?
The IUPAC name of 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine (CID 54370589) is 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine.
What is the SMILES notation for 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine?
The canonical SMILES for 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine is CC(C)(C)Oc1ccc2c(c1)C(C1CCN(C(C)(C)C)CC1)c1ccccc1C=C2.
What is the InChIKey of 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine?
The InChIKey is USXKKKQRSRMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO/c1-27(2,3)29-17-15-22(16-18-29)26-24-10-8-7-9-20(24)11-12-21-13-14-23(19-25(21)26)30-28(4,5)6/h7-14,19,22,26H,15-18H2,1-6H3.
What are the key properties of 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine?
1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine has a molecular weight of 403.61 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[5-[(2-methylpropan-2-yl)oxy]-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]piperidine is sourced from PubChem (CID 54370589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).