tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C20H27N3O4 — CID 58972913

IUPACtert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CN)cc12
InChIInChI=1S/C20H27N3O4/c1-19(2,3)26-17(24)23(18(25)27-20(4,5)6)16-15-11-13(12-21)7-8-14(15)9-10-22-16/h7-11H,12,21H2,1-6H3
InChIKeyZSQPMFYMPKFRDW-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.37
Rot. Bonds2

About tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58972913) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58972913
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CN)cc12
InChIInChI=1S/C20H27N3O4/c1-19(2,3)26-17(24)23(18(25)27-20(4,5)6)16-15-11-13(12-21)7-8-14(15)9-10-22-16/h7-11H,12,21H2,1-6H3
InChIKeyZSQPMFYMPKFRDW-UHFFFAOYSA-N
XLogP4.37
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58972913) is tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CN)cc12.
What is the InChIKey of tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZSQPMFYMPKFRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-19(2,3)26-17(24)23(18(25)27-20(4,5)6)16-15-11-13(12-21)7-8-14(15)9-10-22-16/h7-11H,12,21H2,1-6H3.
What are the key properties of tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).