tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine

C27H32N4O2 — CID 157063281

IUPACtert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine
SMILESCC(C)(C)OC(=O)NCCc1ccc2cnccc2c1.NCCc1ccc2cnccc2c1
InChIInChI=1S/C16H20N2O2.C11H12N2/c1-16(2,3)20-15(19)18-9-6-12-4-5-14-11-17-8-7-13(14)10-12;12-5-3-9-1-2-11-8-13-6-4-10(11)7-9/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,18,19);1-2,4,6-8H,3,5,12H2
InChIKeyABOOIZBAHPVUOK-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.04
Rot. Bonds5

About tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine

tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine (PubChem CID 157063281) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine.

Molecular Properties

Compound Nametert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine
PubChem CID157063281
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Nametert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine
SMILESCC(C)(C)OC(=O)NCCc1ccc2cnccc2c1.NCCc1ccc2cnccc2c1
InChIInChI=1S/C16H20N2O2.C11H12N2/c1-16(2,3)20-15(19)18-9-6-12-4-5-14-11-17-8-7-13(14)10-12;12-5-3-9-1-2-11-8-13-6-4-10(11)7-9/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,18,19);1-2,4,6-8H,3,5,12H2
InChIKeyABOOIZBAHPVUOK-UHFFFAOYSA-N
XLogP5.04
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine with MolForge

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Related Compounds

propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 66576222
methyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 68386163
2-(methylamino)ethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 137651457
2-(2,2-dimethylpropylamino)ethyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 137654421
prop-2-ynyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 62705044
tert-butyl N-[(2S)-4-(4-isoquinolin-6-ylpyrazol-1-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 57950733
Tert-butyl 1-(6-fluoro-3,4-di(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67595333
Tert-butyl 1-(6-fluoro-4-(3-methylpyridin-2-yl)-3-(pyridin-2-yl)quinolin-2-yl)ethylcarbamate
CID 67599683
tert-butyl N-[2-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethyl]carbamate
CID 68440660
tert-butyl N-[1-[4-(6,8-difluoroquinolin-4-yl)phenyl]ethyl]carbamate
CID 69562675
tert-butyl N-[2-[6-fluoro-4-(3-methyl-2-pyridinyl)-3-pyridin-2-ylquinolin-2-yl]ethyl]carbamate
CID 69673146
tert-butyl N-[2-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate
CID 69676433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine?
The IUPAC name of tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine (CID 157063281) is tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine.
What is the SMILES notation for tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine?
The canonical SMILES for tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine is CC(C)(C)OC(=O)NCCc1ccc2cnccc2c1.NCCc1ccc2cnccc2c1.
What is the InChIKey of tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine?
The InChIKey is ABOOIZBAHPVUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.C11H12N2/c1-16(2,3)20-15(19)18-9-6-12-4-5-14-11-17-8-7-13(14)10-12;12-5-3-9-1-2-11-8-13-6-4-10(11)7-9/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,18,19);1-2,4,6-8H,3,5,12H2.
What are the key properties of tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine?
tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine has a molecular weight of 444.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-isoquinolin-6-ylethyl)carbamate;2-isoquinolin-6-ylethanamine is sourced from PubChem (CID 157063281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).