tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate

C20H27N3O2 — CID 58080855

IUPACtert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3cnccc3c2)CC1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)22-18-7-10-23(11-8-18)14-15-4-5-17-13-21-9-6-16(17)12-15/h4-6,9,12-13,18H,7-8,10-11,14H2,1-3H3,(H,22,24)
InChIKeyGHPUZJPOGKNUON-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate (PubChem CID 58080855) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
PubChem CID58080855
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Nametert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc3cnccc3c2)CC1
InChIInChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)22-18-7-10-23(11-8-18)14-15-4-5-17-13-21-9-6-16(17)12-15/h4-6,9,12-13,18H,7-8,10-11,14H2,1-3H3,(H,22,24)
InChIKeyGHPUZJPOGKNUON-UHFFFAOYSA-N
XLogP3.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-(isoquinolin-6-ylmethyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 58080852
tert-butyl N-[1-[[7-(2-methoxyethoxymethyl)naphthalen-2-yl]methyl]piperidin-4-yl]carbamate
CID 90836588
tert-butyl N-[1-[(2-bromo-4-pyridinyl)methyl]piperidin-4-yl]carbamate
CID 71632186
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
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl (3S,5R)-4-(isoquinolin-6-ylmethyl)-3,5-dimethyl-1,4-diazepane-1-carboxylate
CID 58080805
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl N-[1-[[4-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoylamino]phenyl]isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
CID 122495293
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate (CID 58080855) is tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc3cnccc3c2)CC1.
What is the InChIKey of tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate?
The InChIKey is GHPUZJPOGKNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2,3)25-19(24)22-18-7-10-23(11-8-18)14-15-4-5-17-13-21-9-6-16(17)12-15/h4-6,9,12-13,18H,7-8,10-11,14H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate has a molecular weight of 341.46 g/mol, XLogP of 3.72, 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-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 58080855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).