tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate

C21H26ClN5O4 — CID 175520201

IUPACtert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
SMILESCOCC(C)(N=[N+]=[N-])c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H26ClN5O4/c1-20(2,3)31-19(28)27-10-13(11-27)30-17-7-6-16(21(4,12-29-5)25-26-23)14-8-18(22)24-9-15(14)17/h6-9,13H,10-12H2,1-5H3
InChIKeyVOBMCLIQTCNBIJ-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate (PubChem CID 175520201) has the molecular formula C21H26ClN5O4 and a molecular weight of 447.92 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
PubChem CID175520201
Molecular FormulaC21H26ClN5O4
Molecular Weight447.92 g/mol
Exact Mass447.17
IUPAC Nametert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
SMILESCOCC(C)(N=[N+]=[N-])c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H26ClN5O4/c1-20(2,3)31-19(28)27-10-13(11-27)30-17-7-6-16(21(4,12-29-5)25-26-23)14-8-18(22)24-9-15(14)17/h6-9,13H,10-12H2,1-5H3
InChIKeyVOBMCLIQTCNBIJ-UHFFFAOYSA-N
XLogP5.06
TPSA109.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
CID 165117565
[3-[[4-(2-azidobutan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
CID 167211971
4-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-methyl-2,7-naphthyridine
CID 165380906
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 165117507
[3-[[4-(2-azidopropan-2-yl)-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidin-1-yl]-cyclopropylmethanone
CID 165117838
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
CID 171728017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate (CID 175520201) is tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate is COCC(C)(N=[N+]=[N-])c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12.
What is the InChIKey of tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
The InChIKey is VOBMCLIQTCNBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O4/c1-20(2,3)31-19(28)27-10-13(11-27)30-17-7-6-16(21(4,12-29-5)25-26-23)14-8-18(22)24-9-15(14)17/h6-9,13H,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 175520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).