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;hydrochloride

C25H33BrClNO — CID 3060680

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;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3ccc(Br)cc32)CC1.Cl
InChIInChI=1S/C25H32BrNO.ClH/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;1H
InChIKeyZBYPRKIJAWRXHN-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.97
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;hydrochloride

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;hydrochloride (PubChem CID 3060680) has the molecular formula C25H33BrClNO and a molecular weight of 478.90 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;hydrochloride.

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;hydrochloride
PubChem CID3060680
Molecular FormulaC25H33BrClNO
Molecular Weight478.90 g/mol
Exact Mass477.14
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;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3ccc(Br)cc32)CC1.Cl
InChIInChI=1S/C25H32BrNO.ClH/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;1H
InChIKeyZBYPRKIJAWRXHN-UHFFFAOYSA-N
XLogP5.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.97
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;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Piperidinol, 4-(t-butyl)-1-((10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)methyl)-, (+-)-
CID 3053246
4-Piperidinol, 4-(t-butyl)-1-((5H-dibenzo(a,d)cyclohepten-5-yl)methyl)-, hydrochloride
CID 3053248
4-(3-Bromo-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-piperidine
CID 23343659
4-Tert-butyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylmethyl)piperidin-4-ol
CID 3053249
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
(5-Bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-(4-tert-butyl-4-hydroxypiperidin-1-yl)methanone
CID 12515663
5-Bromo-2-(1-methylpiperidin-4-yl)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ol
CID 12909392
1-methyl-4-(3-bromo-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine
CID 12909393
4-(5-Bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine
CID 13404245
(+/-)-1-methyl-4-(3-bromo-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine hydrochloride
CID 23343662
4-(6-Bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-methylpiperidine
CID 53650833
4-(5-Bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-1-propan-2-ylpiperidine
CID 53813495

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;hydrochloride?
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;hydrochloride (CID 3060680) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is CC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3ccc(Br)cc32)CC1.Cl.
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;hydrochloride?
The InChIKey is ZBYPRKIJAWRXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrNO.ClH/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;1H.
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;hydrochloride?
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;hydrochloride has a molecular weight of 478.90 g/mol, XLogP of 5.97, 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;hydrochloride is sourced from PubChem (CID 3060680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).