2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

C29H37Br2ClN2O8 — CID 162056069

IUPAC2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)C1Cc2c(Br)ccc(OC)c2CN1.COC(=O)C1Cc2c(Br)ccc(OC)c2CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H22BrNO5.C12H14BrNO3.ClH/c1-17(2,3)24-16(21)19-9-11-10(8-13(19)15(20)23-5)12(18)6-7-14(11)22-4;1-16-11-4-3-9(13)7-5-10(12(15)17-2)14-6-8(7)11;/h6-7,13H,8-9H2,1-5H3;3-4,10,14H,5-6H2,1-2H3;1H
InChIKeyGQZJFQHOEZOMRJ-UHFFFAOYSA-N
MW736.88 g/mol
LogP5.36
Rot. Bonds4

About 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride

2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 162056069) has the molecular formula C29H37Br2ClN2O8 and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID162056069
Molecular FormulaC29H37Br2ClN2O8
Molecular Weight736.88 g/mol
Exact Mass734.06
IUPAC Name2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)C1Cc2c(Br)ccc(OC)c2CN1.COC(=O)C1Cc2c(Br)ccc(OC)c2CN1C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C17H22BrNO5.C12H14BrNO3.ClH/c1-17(2,3)24-16(21)19-9-11-10(8-13(19)15(20)23-5)12(18)6-7-14(11)22-4;1-16-11-4-3-9(13)7-5-10(12(15)17-2)14-6-8(7)11;/h6-7,13H,8-9H2,1-5H3;3-4,10,14H,5-6H2,1-2H3;1H
InChIKeyGQZJFQHOEZOMRJ-UHFFFAOYSA-N
XLogP5.36
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 87658549
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
CID 90247590
2-O-tert-butyl 3-O-methyl 6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 146505575
[(3R)-3-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 124635904
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate;hydrochloride
CID 141480955
2-O-tert-butyl 3-O-methyl (3S)-7-cyano-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 46872566
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
CID 67516677
2-O-tert-butyl 3-O-methyl 7-nitro-3,4,4a,5-tetrahydro-1H-isoquinoline-2,3-dicarboxylate
CID 141480956
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride (CID 162056069) is 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is COC(=O)C1Cc2c(Br)ccc(OC)c2CN1.COC(=O)C1Cc2c(Br)ccc(OC)c2CN1C(=O)OC(C)(C)C.Cl.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is GQZJFQHOEZOMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO5.C12H14BrNO3.ClH/c1-17(2,3)24-16(21)19-9-11-10(8-13(19)15(20)23-5)12(18)6-7-14(11)22-4;1-16-11-4-3-9(13)7-5-10(12(15)17-2)14-6-8(7)11;/h6-7,13H,8-9H2,1-5H3;3-4,10,14H,5-6H2,1-2H3;1H.
What are the key properties of 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride?
2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 736.88 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 5-bromo-8-methoxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate;methyl 5-bromo-8-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 162056069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).