tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H29N3O4 — CID 154608024

IUPACtert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(CCN)ccc12
InChIInChI=1S/C21H29N3O4/c1-20(2,3)27-18(25)24(19(26)28-21(4,5)6)17-16-8-7-14(9-11-22)13-15(16)10-12-23-17/h7-8,10,12-13H,9,11,22H2,1-6H3
InChIKeyGDSNLFOVYKCDMB-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 154608024) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID154608024
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(CCN)ccc12
InChIInChI=1S/C21H29N3O4/c1-20(2,3)27-18(25)24(19(26)28-21(4,5)6)17-16-8-7-14(9-11-22)13-15(16)10-12-23-17/h7-8,10,12-13H,9,11,22H2,1-6H3
InChIKeyGDSNLFOVYKCDMB-UHFFFAOYSA-N
XLogP4.41
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972934
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707
tert-butyl 3-(1-methylisoquinolin-6-yl)propanoate
CID 143070569
[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 118093061
methyl 2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-(5-ethyl-2-fluoro-3-methoxyphenyl)acetate
CID 59838038
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
[4-(1-aminoisoquinolin-6-yl)-2-methylbutan-2-yl] carbamate
CID 151804979
tert-butyl N-[6-[1-[4-[4-[3-(aminomethyl)-4-methylsulfinylanilino]-4-oxobutyl]phenyl]ethylamino]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;formic acid
CID 143499456
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840
N-[(1-aminoisoquinolin-6-yl)methyl]-5-[(dimethylamino)methyl]-4-methylthiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-5-(methoxymethyl)-4-methylthiophene-2-carboxamide;tert-butyl N-[6-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[[5-[(dimethylamino)methyl]-4-methylthiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[(5-ethyl-4-methylthiophene-2-carbonyl)amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[[5-(methoxymethyl)-4-methylthiophene-2-carbonyl]amino]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;5-ethyl-4-methylthiophene-2-carbonyl chloride;methanol;N-methylmethanamine
CID 167705672
tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122451778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 154608024) is tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(CCN)ccc12.
What is the InChIKey of tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is GDSNLFOVYKCDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-20(2,3)27-18(25)24(19(26)28-21(4,5)6)17-16-8-7-14(9-11-22)13-15(16)10-12-23-17/h7-8,10,12-13H,9,11,22H2,1-6H3.
What are the key properties of tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 154608024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).