tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H33BrN2O4 — CID 155269492

IUPACtert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C27H33BrN2O4/c1-5-17-14-29(25(32)21-11-10-20(28)13-22(17)21)16-24(31)23-12-18-8-6-7-9-19(18)15-30(23)26(33)34-27(2,3)4/h6-11,13,17,23-24,31H,5,12,14-16H2,1-4H3/t17?,23-,24?/m0/s1
InChIKeyGTMSMTQCUSDHTD-JXKJCSFESA-N
MW529.48 g/mol
LogP5.12
Rot. Bonds4

About tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155269492) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155269492
Molecular FormulaC27H33BrN2O4
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Nametert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(=O)c2ccc(Br)cc21
InChIInChI=1S/C27H33BrN2O4/c1-5-17-14-29(25(32)21-11-10-20(28)13-22(17)21)16-24(31)23-12-18-8-6-7-9-19(18)15-30(23)26(33)34-27(2,3)4/h6-11,13,17,23-24,31H,5,12,14-16H2,1-4H3/t17?,23-,24?/m0/s1
InChIKeyGTMSMTQCUSDHTD-JXKJCSFESA-N
XLogP5.12
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

(4S)-6-bromo-4-ethyl-2-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydroisoquinolin-1-one
CID 155636486
1',1'-difluoro-2-[(2R)-2-hydroxy-2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]-1-oxospiro[3H-isoquinoline-4,3'-cyclobutane]-6-carboxylic acid
CID 156734254
tert-butyl (3S)-3-[(1R)-2-[6-(2-cyano-7-azaspiro[3.5]nonane-7-carbonyl)-4,4-dimethyl-1-oxo-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734265
tert-butyl (3S)-3-[(1R)-2-(8-bromo-5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016226
tert-butyl (3S)-3-[(1R)-2-[1-ethyl-8-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166927243
tert-butyl (3S)-3-[(1R)-2-[4,4-dimethyl-1-(oxomethylidene)-6-[2-(oxomethylidene)-7-azaspiro[3.5]nonane-7-carbonyl]-3H-isoquinolin-2-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156734261
tert-butyl (3S)-3-[(1S)-1-hydroxy-2-(4-methylphenyl)sulfonyloxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169016219
3-ethoxy-4-[[2-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]ethyl]carbamoyl]benzoic acid
CID 130406729
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
(4S)-7-chloro-4-ethyl-2-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-3,4-dihydro-2,6-naphthyridin-1-one
CID 155298890
tert-butyl (3S)-3-[(1R)-2-[[2-(4-bromobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-1-hydroxyethyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167362507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155269492) is tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCC1CN(CC(O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(=O)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is GTMSMTQCUSDHTD-JXKJCSFESA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-5-17-14-29(25(32)21-11-10-20(28)13-22(17)21)16-24(31)23-12-18-8-6-7-9-19(18)15-30(23)26(33)34-27(2,3)4/h6-11,13,17,23-24,31H,5,12,14-16H2,1-4H3/t17?,23-,24?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 529.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(6-bromo-4-ethyl-1-oxo-3,4-dihydroisoquinolin-2-yl)-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155269492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).