4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride

C25H33Cl2NO — CID 3060732

IUPAC4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3cc(Cl)ccc32)CC1.Cl
InChIInChI=1S/C25H32ClNO.ClH/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-16-20(26)10-11-22(19)23;/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3;1H
InChIKeyYDGKDSADZLCGDB-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.87
Rot. Bonds2

About 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride

4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride (PubChem CID 3060732) has the molecular formula C25H33Cl2NO and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride
PubChem CID3060732
Molecular FormulaC25H33Cl2NO
Molecular Weight434.45 g/mol
Exact Mass433.19
IUPAC Name4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride
SMILESCC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3cc(Cl)ccc32)CC1.Cl
InChIInChI=1S/C25H32ClNO.ClH/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-16-20(26)10-11-22(19)23;/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3;1H
InChIKeyYDGKDSADZLCGDB-UHFFFAOYSA-N
XLogP5.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride?
The IUPAC name of 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride (CID 3060732) is 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride?
The canonical SMILES for 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride is CC(C)(C)C1(O)CCN(CC2c3ccccc3CCc3cc(Cl)ccc32)CC1.Cl.
What is the InChIKey of 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride?
The InChIKey is YDGKDSADZLCGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO.ClH/c1-24(2,3)25(28)12-14-27(15-13-25)17-23-21-7-5-4-6-18(21)8-9-19-16-20(26)10-11-22(19)23;/h4-7,10-11,16,23,28H,8-9,12-15,17H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride?
4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride has a molecular weight of 434.45 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]piperidin-4-ol;hydrochloride is sourced from PubChem (CID 3060732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).