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

C21H28ClN3O4 — CID 165117565

IUPACtert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
SMILESCOCC(C)(N)c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H28ClN3O4/c1-20(2,3)29-19(26)25-10-13(11-25)28-17-7-6-16(21(4,23)12-27-5)14-8-18(22)24-9-15(14)17/h6-9,13H,10-12,23H2,1-5H3
InChIKeyPJBXWEMEKWVQNL-UHFFFAOYSA-N
MW421.93 g/mol
LogP3.71
Rot. Bonds5

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

tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate (PubChem CID 165117565) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
PubChem CID165117565
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Nametert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
SMILESCOCC(C)(N)c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12
InChIInChI=1S/C21H28ClN3O4/c1-20(2,3)29-19(26)25-10-13(11-25)28-17-7-6-16(21(4,23)12-27-5)14-8-18(22)24-9-15(14)17/h6-9,13H,10-12,23H2,1-5H3
InChIKeyPJBXWEMEKWVQNL-UHFFFAOYSA-N
XLogP3.71
TPSA86.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[5-(2-azido-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate
CID 175520201
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 (3R)-3-[[6-chloro-4-(1-ethoxyethenyl)-2,7-naphthyridin-1-yl]oxy]pyrrolidine-1-carboxylate
CID 171728017
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-[4-amino-6-(2-methoxyethoxy)-2-methylquinazolin-7-yl]oxyazetidine-1-carboxylate
CID 170147023
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 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl (3aS,6aR)-5-(2-chloro-4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 170774019
tert-butyl 3-[2-(ethoxycarbonylamino)-4-(trifluoromethyl)phenoxy]azetidine-1-carboxylate
CID 158329884

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate (CID 165117565) is tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate is COCC(C)(N)c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)c2cnc(Cl)cc12.
What is the InChIKey of tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
The InChIKey is PJBXWEMEKWVQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c1-20(2,3)29-19(26)25-10-13(11-25)28-17-7-6-16(21(4,23)12-27-5)14-8-18(22)24-9-15(14)17/h6-9,13H,10-12,23H2,1-5H3.
What are the key properties of tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate has a molecular weight of 421.93 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(2-amino-1-methoxypropan-2-yl)-3-chloroisoquinolin-8-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 165117565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).