tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C46H54Br2N4O8 — CID 158106053

IUPACtert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccncc1CC[C@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C23H27BrN2O4/c2*1-23(2,3)30-22(28)26-12-10-15-13-17(24)6-7-18(15)20(26)8-5-16-14-25-11-9-19(16)21(27)29-4/h2*6-7,9,11,13-14,20H,5,8,10,12H2,1-4H3/t2*20-/m10/s1
InChIKeyFPVOFWWTEOSIFH-ZCLATKBISA-N
MW950.77 g/mol
LogP10.20
Rot. Bonds8

About tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 158106053) has the molecular formula C46H54Br2N4O8 and a molecular weight of 950.77 g/mol. Its IUPAC name is tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID158106053
Molecular FormulaC46H54Br2N4O8
Molecular Weight950.77 g/mol
Exact Mass948.23
IUPAC Nametert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)c1ccncc1CC[C@@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccncc1CC[C@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C23H27BrN2O4/c2*1-23(2,3)30-22(28)26-12-10-15-13-17(24)6-7-18(15)20(26)8-5-16-14-25-11-9-19(16)21(27)29-4/h2*6-7,9,11,13-14,20H,5,8,10,12H2,1-4H3/t2*20-/m10/s1
InChIKeyFPVOFWWTEOSIFH-ZCLATKBISA-N
XLogP10.20
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.77
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
CID 147319447
tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;methane
CID 157297436
tert-butyl (1S)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 157549866
tert-butyl 6-(N,4-dimethylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 157607942
tert-butyl (1S)-6-(N,4-dimethylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(N,4-dimethylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 157937226
tert-butyl 6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158102325
tert-butyl (1R)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-6-bromo-1-[[(4-methoxycarbonyl-3-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158189076
methyl 3-[2-[(1S)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate;methyl 3-[2-[(1R)-6-(N,4-dimethylanilino)-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylate
CID 158811387
tert-butyl (1S)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-(4-ethyl-N-methylanilino)-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 159220831
3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
CID 159359339
4-Bromopyridine;tert-butyl 4-(4-formylphenyl)pyridin-1-ium-1-carboxylate;tert-butyl 4-(4-methoxycarbonylphenyl)pyridin-1-ium-1-carboxylate;(4-methoxycarbonylphenyl)boronic acid;methyl 4-pyridin-4-ylbenzoate
CID 159795096
tert-butyl (1R)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl (1S)-5-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-1,3-dihydroisoindole-2-carboxylate
CID 159870035

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 158106053) is tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)c1ccncc1CC[C@@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccncc1CC[C@H]1c2ccc(Br)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FPVOFWWTEOSIFH-ZCLATKBISA-N. The full InChI is InChI=1S/2C23H27BrN2O4/c2*1-23(2,3)30-22(28)26-12-10-15-13-17(24)6-7-18(15)20(26)8-5-16-14-25-11-9-19(16)21(27)29-4/h2*6-7,9,11,13-14,20H,5,8,10,12H2,1-4H3/t2*20-/m10/s1.
What are the key properties of tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 950.77 g/mol, XLogP of 10.20, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1R)-6-bromo-1-[2-(4-methoxycarbonyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 158106053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).