2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

C140H161F3IN9O34 — CID 158368585

IUPAC2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3cccc(C(N)=O)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)C1c2ccc(OCc3cccc(I)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)C1c2ccc(OCc3ccncc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3OC(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccnc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)cc1
InChIInChI=1S/C25H29NO7.C24H26F3NO6.C24H28N2O6.C23H26INO5.2C22H26N2O5/c1-25(2,3)33-24(29)26-13-12-18-14-19(10-11-20(18)21(26)23(28)31-5)32-15-16-6-8-17(9-7-16)22(27)30-4;1-23(2,3)34-22(30)28-12-11-15-13-17(9-10-18(15)20(28)21(29)31-4)32-14-16-7-5-6-8-19(16)33-24(25,26)27;1-24(2,3)32-23(29)26-11-10-16-13-18(8-9-19(16)20(26)22(28)30-4)31-14-15-6-5-7-17(12-15)21(25)27;1-23(2,3)30-22(27)25-11-10-16-13-18(8-9-19(16)20(25)21(26)28-4)29-14-15-6-5-7-17(24)12-15;1-22(2,3)29-21(26)24-12-9-16-13-17(28-14-15-7-10-23-11-8-15)5-6-18(16)19(24)20(25)27-4;1-22(2,3)29-21(26)24-11-9-16-12-17(28-14-15-6-5-10-23-13-15)7-8-18(16)19(24)20(25)27-4/h6-11,14,21H,12-13,15H2,1-5H3;5-10,13,20H,11-12,14H2,1-4H3;5-9,12-13,20H,10-11,14H2,1-4H3,(H2,25,27);5-9,12-13,20H,10-11,14H2,1-4H3;5-8,10-11,13,19H,9,12,14H2,1-4H3;5-8,10,12-13,19H,9,11,14H2,1-4H3/t21-;20-;;;;19-/m11...1/s1
InChIKeyGUIFMPNSLTUBLU-FZLQCELASA-N
MW2697.75 g/mol
LogP24.82
Rot. Bonds27

About 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (PubChem CID 158368585) has the molecular formula C140H161F3IN9O34 and a molecular weight of 2697.75 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
PubChem CID158368585
Molecular FormulaC140H161F3IN9O34
Molecular Weight2697.75 g/mol
Exact Mass2696.01
IUPAC Name2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
SMILESCOC(=O)C1c2ccc(OCc3cccc(C(N)=O)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)C1c2ccc(OCc3cccc(I)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)C1c2ccc(OCc3ccncc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3OC(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccnc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)cc1
InChIInChI=1S/C25H29NO7.C24H26F3NO6.C24H28N2O6.C23H26INO5.2C22H26N2O5/c1-25(2,3)33-24(29)26-13-12-18-14-19(10-11-20(18)21(26)23(28)31-5)32-15-16-6-8-17(9-7-16)22(27)30-4;1-23(2,3)34-22(30)28-12-11-15-13-17(9-10-18(15)20(28)21(29)31-4)32-14-16-7-5-6-8-19(16)33-24(25,26)27;1-24(2,3)32-23(29)26-11-10-16-13-18(8-9-19(16)20(26)22(28)30-4)31-14-15-6-5-7-17(12-15)21(25)27;1-23(2,3)30-22(27)25-11-10-16-13-18(8-9-19(16)20(25)21(26)28-4)29-14-15-6-5-7-17(24)12-15;1-22(2,3)29-21(26)24-12-9-16-13-17(28-14-15-7-10-23-11-8-15)5-6-18(16)19(24)20(25)27-4;1-22(2,3)29-21(26)24-11-9-16-12-17(28-14-15-6-5-10-23-13-15)7-8-18(16)19(24)20(25)27-4/h6-11,14,21H,12-13,15H2,1-5H3;5-10,13,20H,11-12,14H2,1-4H3;5-9,12-13,20H,10-11,14H2,1-4H3,(H2,25,27);5-9,12-13,20H,10-11,14H2,1-4H3;5-8,10-11,13,19H,9,12,14H2,1-4H3;5-8,10,12-13,19H,9,11,14H2,1-4H3/t21-;20-;;;;19-/m11...1/s1
InChIKeyGUIFMPNSLTUBLU-FZLQCELASA-N
XLogP24.82
TPSA494.82 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds27
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002697.75
LogP ≤ 524.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate 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

2-O-tert-butyl 1-O-methyl (1R)-6-[[3-(1,1-difluoroethyl)-2-fluorophenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-methyl-3-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[4-methyl-3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 91193460
CID 157746401
CID 157746401
1-[3-[4-(1,1-difluoroethyl)phenyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-fluoro-3-pyridinyl)phenoxy]propan-2-ol;1-[4-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]phenyl]ethanone;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxy-5-methylphenyl)phenoxy]propan-2-ol;1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-3-ylphenoxy)propan-2-ol;methyl 3-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]benzoate
CID 159003068
3-[[4-[[2,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]methoxy]benzoyl]amino]propanoic acid;3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid;bis(carbonyl difluoride);3-[[4-[[2-(4-fluorophenyl)-5-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methoxy]benzoyl]amino]propanoic acid;3-[[4-[[3-(4-fluorophenyl)-6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methoxy]benzoyl]amino]propanoic acid;3-[[4-[1-[3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxyethyl]benzoyl]amino]propanoic acid
CID 159899236
methyl (2S)-3-[8-[2-(cyclopropylmethoxy)-4,5-difluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[5,6-dimethyl-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3-methoxynaphthalen-2-yl)quinolin-5-yl]propanoate;methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)quinolin-5-yl]propanoate
CID 161212074
2-amino-3-pyridin-2-ylpropanoic acid;2-amino-3-pyridin-2-ylpropan-1-ol;tert-butyl N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)carbamate;N-(2-hydroxy-1-pyridin-3-ylethyl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 161313516
benzyl 3-oxo-4-[7-(3,3,3-trifluoropropyl)-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate;1-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazine;1-[7-(2,2,2-trifluoroethoxy)-3,4-dihydro-2H-chromen-4-yl]piperazin-2-one;7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydrochromen-4-one
CID 161786780
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-pyridin-4-yl-2-[11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-18-[1-oxo-3-pyridin-4-yl-1-(1,2,2,2-tetrafluoroethoxy)propan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate
CID 166049263
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-pyridin-4-ylpropan-2-yl]-11,14,22,26-tetrakis[3-[3-(oxiran-2-ylmethylcarbamoyl)phenyl]phenoxy]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-pyridin-4-ylpropanoate
CID 166049280
Pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-[2-(2-chloroprop-2-enoyloxy)ethyl]phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
CID 166049287
[4-(Oxiran-2-ylmethoxy)-2-pyridinyl] 3,3,3-trifluoro-2-[6,8,17,19-tetraoxo-11,14,22,26-tetraphenoxy-18-[1,1,1-trifluoro-3-[[4-(oxiran-2-ylmethoxy)-2-pyridinyl]oxy]-3-oxopropan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]propanoate
CID 167210983
Pyridin-4-yl 4,4,4-trifluoro-2-[11,14,22,26-tetrakis[4-(2-hydroxyethyl)phenoxy]-6,8,17,19-tetraoxo-18-(4,4,4-trifluoro-1-oxo-1-pyridin-4-yloxybutan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]butanoate
CID 167319879

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate (CID 158368585) is 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is COC(=O)C1c2ccc(OCc3cccc(C(N)=O)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)C1c2ccc(OCc3cccc(I)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)C1c2ccc(OCc3ccncc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3ccccc3OC(F)(F)F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccnc3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)c1ccc(COc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)[C@H]3C(=O)OC)cc1.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
The InChIKey is GUIFMPNSLTUBLU-FZLQCELASA-N. The full InChI is InChI=1S/C25H29NO7.C24H26F3NO6.C24H28N2O6.C23H26INO5.2C22H26N2O5/c1-25(2,3)33-24(29)26-13-12-18-14-19(10-11-20(18)21(26)23(28)31-5)32-15-16-6-8-17(9-7-16)22(27)30-4;1-23(2,3)34-22(30)28-12-11-15-13-17(9-10-18(15)20(28)21(29)31-4)32-14-16-7-5-6-8-19(16)33-24(25,26)27;1-24(2,3)32-23(29)26-11-10-16-13-18(8-9-19(16)20(26)22(28)30-4)31-14-15-6-5-7-17(12-15)21(25)27;1-23(2,3)30-22(27)25-11-10-16-13-18(8-9-19(16)20(25)21(26)28-4)29-14-15-6-5-7-17(24)12-15;1-22(2,3)29-21(26)24-12-9-16-13-17(28-14-15-7-10-23-11-8-15)5-6-18(16)19(24)20(25)27-4;1-22(2,3)29-21(26)24-11-9-16-12-17(28-14-15-6-5-10-23-13-15)7-8-18(16)19(24)20(25)27-4/h6-11,14,21H,12-13,15H2,1-5H3;5-10,13,20H,11-12,14H2,1-4H3;5-9,12-13,20H,10-11,14H2,1-4H3,(H2,25,27);5-9,12-13,20H,10-11,14H2,1-4H3;5-8,10-11,13,19H,9,12,14H2,1-4H3;5-8,10,12-13,19H,9,11,14H2,1-4H3/t21-;20-;;;;19-/m11...1/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate has a molecular weight of 2697.75 g/mol, XLogP of 24.82, 27 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl 6-[(3-carbamoylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-[(3-iodophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methoxycarbonylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-(pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl 6-(pyridin-4-ylmethoxy)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[[2-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate is sourced from PubChem (CID 158368585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).