tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H25ClN2O4 — CID 69470603

IUPACtert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1ccc2ncc(Cl)c(OCC3C4CN(C(=O)OC(C)(C)C)CC34)c2c1
InChIInChI=1S/C21H25ClN2O4/c1-21(2,3)28-20(25)24-9-14-15(10-24)16(14)11-27-19-13-7-12(26-4)5-6-18(13)23-8-17(19)22/h5-8,14-16H,9-11H2,1-4H3
InChIKeyUMDOKBKFXIRLNK-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 69470603) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID69470603
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Nametert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1ccc2ncc(Cl)c(OCC3C4CN(C(=O)OC(C)(C)C)CC34)c2c1
InChIInChI=1S/C21H25ClN2O4/c1-21(2,3)28-20(25)24-9-14-15(10-24)16(14)11-27-19-13-7-12(26-4)5-6-18(13)23-8-17(19)22/h5-8,14-16H,9-11H2,1-4H3
InChIKeyUMDOKBKFXIRLNK-UHFFFAOYSA-N
XLogP4.39
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

2-[(1R,5S)-6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 11705731
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl 4-[2-[3-(4-chloro-6-methoxyquinolin-3-yl)propylamino]-2-oxoethyl]piperidine-1-carboxylate
CID 143875929
tert-butyl 4-[2-[(3-formyl-6-methoxyquinolin-4-yl)amino]ethyl]piperidine-1-carboxylate;methoxyethane
CID 143876016
tert-butyl N-[[4-[2-(3-chloro-6-methoxyquinolin-4-yl)-2-hydroxyethyl]morpholin-2-yl]methyl]carbamate
CID 69441975
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl N-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)prop-1-enyl]cyclohexyl]carbamate
CID 71118498
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
2-[(3-chloro-6-methoxyquinolin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 138052900
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 69470603) is tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COc1ccc2ncc(Cl)c(OCC3C4CN(C(=O)OC(C)(C)C)CC34)c2c1.
What is the InChIKey of tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is UMDOKBKFXIRLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-21(2,3)28-20(25)24-9-14-15(10-24)16(14)11-27-19-13-7-12(26-4)5-6-18(13)23-8-17(19)22/h5-8,14-16H,9-11H2,1-4H3.
What are the key properties of tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 404.89 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(3-chloro-6-methoxyquinolin-4-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 69470603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).