tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane

C40H64BBrCl2N2O6 — CID 159991437

IUPACtert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane
SMILESC.C.CC(Cl)Cl.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(Br)cc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H32BNO4.C15H20BrNO2.C2H4Cl2.2CH4/c1-14-11-16(22-26-20(5,6)21(7,8)27-22)12-15-13-23(10-9-17(14)15)18(24)25-19(2,3)4;1-10-7-12(16)8-11-9-17(6-5-13(10)11)14(18)19-15(2,3)4;1-2(3)4;;/h11-12H,9-10,13H2,1-8H3;7-8H,5-6,9H2,1-4H3;2H,1H3;2*1H4
InChIKeyOGZNJWNWNZWSLC-UHFFFAOYSA-N
MW830.58 g/mol
LogP10.72
Rot. Bonds1

About tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane

tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane (PubChem CID 159991437) has the molecular formula C40H64BBrCl2N2O6 and a molecular weight of 830.58 g/mol. Its IUPAC name is tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane.

Molecular Properties

Compound Nametert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane
PubChem CID159991437
Molecular FormulaC40H64BBrCl2N2O6
Molecular Weight830.58 g/mol
Exact Mass828.34
IUPAC Nametert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane
SMILESC.C.CC(Cl)Cl.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(Br)cc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H32BNO4.C15H20BrNO2.C2H4Cl2.2CH4/c1-14-11-16(22-26-20(5,6)21(7,8)27-22)12-15-13-23(10-9-17(14)15)18(24)25-19(2,3)4;1-10-7-12(16)8-11-9-17(6-5-13(10)11)14(18)19-15(2,3)4;1-2(3)4;;/h11-12H,9-10,13H2,1-8H3;7-8H,5-6,9H2,1-4H3;2H,1H3;2*1H4
InChIKeyOGZNJWNWNZWSLC-UHFFFAOYSA-N
XLogP10.72
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.58
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
7-bromo-5-methyl-1,2,3,4-tetrahydroisoquinoline;tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 163584964
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 172908159
tert-butyl 6-amino-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167387612
tert-butyl 3-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
CID 146017988
tert-butyl 4-[2-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]piperidine-1-carboxylate
CID 70958527
tert-butyl 3-[2-(2-hydroxy-2-methylpropanoyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]morpholine-4-carboxylate
CID 174053574
4-bromo-5-methyl-2-propan-2-ylaniline;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 159221771
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 142992969
tert-butyl 5-bromo-6-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118939132
tert-butyl (3S)-3-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 169422712

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane?
The IUPAC name of tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane (CID 159991437) is tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane.
What is the SMILES notation for tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane?
The canonical SMILES for tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane is C.C.CC(Cl)Cl.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2c1CCN(C(=O)OC(C)(C)C)C2.Cc1cc(Br)cc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane?
The InChIKey is OGZNJWNWNZWSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4.C15H20BrNO2.C2H4Cl2.2CH4/c1-14-11-16(22-26-20(5,6)21(7,8)27-22)12-15-13-23(10-9-17(14)15)18(24)25-19(2,3)4;1-10-7-12(16)8-11-9-17(6-5-13(10)11)14(18)19-15(2,3)4;1-2(3)4;;/h11-12H,9-10,13H2,1-8H3;7-8H,5-6,9H2,1-4H3;2H,1H3;2*1H4.
What are the key properties of tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane?
tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane has a molecular weight of 830.58 g/mol, XLogP of 10.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl 5-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;1,1-dichloroethane;methane is sourced from PubChem (CID 159991437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).