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

C20H25N5O4 — CID 58972934

IUPACtert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CN=[N+]=[N-])cc12
InChIInChI=1S/C20H25N5O4/c1-19(2,3)28-17(26)25(18(27)29-20(4,5)6)16-15-11-13(12-23-24-21)7-8-14(15)9-10-22-16/h7-11H,12H2,1-6H3
InChIKeySZSTVHHYLFOOAN-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.72
Rot. Bonds3

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

tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58972934) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58972934
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nametert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2ccc(CN=[N+]=[N-])cc12
InChIInChI=1S/C20H25N5O4/c1-19(2,3)28-17(26)25(18(27)29-20(4,5)6)16-15-11-13(12-23-24-21)7-8-14(15)9-10-22-16/h7-11H,12H2,1-6H3
InChIKeySZSTVHHYLFOOAN-UHFFFAOYSA-N
XLogP5.72
TPSA117.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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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-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 118093061
tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
CID 150442768
2,15-bis(azidomethyl)hexahelicene
CID 122363421
tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122451778
tert-butyl N-[4-(bromomethyl)-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 174161634
tert-butyl N-amino-N-(6-bromoisoquinolin-1-yl)carbamate
CID 174579707
tert-butyl N-[4-(aminomethyl)pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171568778
[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 101457350
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methylisoquinolin-6-yl]amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetic acid
CID 58789300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58972934) is tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[7-(azidomethyl)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=[N+]=[N-])cc12.
What is the InChIKey of tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SZSTVHHYLFOOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-19(2,3)28-17(26)25(18(27)29-20(4,5)6)16-15-11-13(12-23-24-21)7-8-14(15)9-10-22-16/h7-11H,12H2,1-6H3.
What are the key properties of tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 399.45 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58972934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).