1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol

C25H32BrNO — CID 3060681

IUPAC1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3ccc(Br)cc32)CC1
InChIInChI=1S/C25H32BrNO/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-10-11-20(26)16-22(19)23/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3
InChIKeyTZXGMZSFQAFIAT-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.55
Rot. Bonds2

About 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol

1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol (PubChem CID 3060681) has the molecular formula C25H32BrNO and a molecular weight of 442.44 g/mol. Its IUPAC name is 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol.

Molecular Properties

Compound Name1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol
PubChem CID3060681
Molecular FormulaC25H32BrNO
Molecular Weight442.44 g/mol
Exact Mass441.17
IUPAC Name1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3ccc(Br)cc32)CC1
InChIInChI=1S/C25H32BrNO/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-10-11-20(26)16-22(19)23/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3
InChIKeyTZXGMZSFQAFIAT-UHFFFAOYSA-N
XLogP5.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol?
The IUPAC name of 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol (CID 3060681) is 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol.
What is the SMILES notation for 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol?
The canonical SMILES for 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol is CC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3ccc(Br)cc32)CC1.
What is the InChIKey of 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol?
The InChIKey is TZXGMZSFQAFIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-10-11-20(26)16-22(19)23/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3.
What are the key properties of 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol?
1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol has a molecular weight of 442.44 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]-4-tert-butylpiperidin-4-ol is sourced from PubChem (CID 3060681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).