tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate

C22H30BrN3O2 — CID 145136209

IUPACtert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
SMILESCc1c(CN2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(Br)cncc2c1C
InChIInChI=1S/C22H30BrN3O2/c1-14-15(2)19-11-24-12-20(23)18(19)10-16(14)13-26-8-6-17(7-9-26)25-21(27)28-22(3,4)5/h10-12,17H,6-9,13H2,1-5H3,(H,25,27)
InChIKeyZXLKJHLCJZERBC-UHFFFAOYSA-N
MW448.41 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate (PubChem CID 145136209) has the molecular formula C22H30BrN3O2 and a molecular weight of 448.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
PubChem CID145136209
Molecular FormulaC22H30BrN3O2
Molecular Weight448.41 g/mol
Exact Mass447.15
IUPAC Nametert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate
SMILESCc1c(CN2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(Br)cncc2c1C
InChIInChI=1S/C22H30BrN3O2/c1-14-15(2)19-11-24-12-20(23)18(19)10-16(14)13-26-8-6-17(7-9-26)25-21(27)28-22(3,4)5/h10-12,17H,6-9,13H2,1-5H3,(H,25,27)
InChIKeyZXLKJHLCJZERBC-UHFFFAOYSA-N
XLogP5.10
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
CID 170453843
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
CID 75480519
[1-[(4-bromo-8-chloroisoquinolin-6-yl)methyl]piperidin-4-yl]carbamic acid
CID 122457685
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
tert-butyl N-[1-[(3-bromo-2-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647921
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 158272872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate (CID 145136209) is tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate is Cc1c(CN2CCC(NC(=O)OC(C)(C)C)CC2)cc2c(Br)cncc2c1C.
What is the InChIKey of tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
The InChIKey is ZXLKJHLCJZERBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrN3O2/c1-14-15(2)19-11-24-12-20(23)18(19)10-16(14)13-26-8-6-17(7-9-26)25-21(27)28-22(3,4)5/h10-12,17H,6-9,13H2,1-5H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate has a molecular weight of 448.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromo-7,8-dimethylisoquinolin-6-yl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 145136209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).