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

C73H84F6N4O15 — CID 91193460

IUPAC2-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
SMILESCOC(=O)[C@H]1c2ccc(OCc3ccc(C)c(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(C(C)(F)F)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccnc3C)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C25H28F3NO5.C23H28N2O5/c1-15-6-7-16(12-20(15)25(26,27)28)14-33-18-8-9-19-17(13-18)10-11-29(21(19)22(30)32-5)23(31)34-24(2,3)4;1-24(2,3)34-23(31)29-12-11-15-13-17(9-10-18(15)21(29)22(30)32-5)33-14-16-7-6-8-19(20(16)26)25(4,27)28;1-15-17(7-6-11-24-15)14-29-18-8-9-19-16(13-18)10-12-25(20(19)21(26)28-5)22(27)30-23(2,3)4/h6-9,12-13,21H,10-11,14H2,1-5H3;6-10,13,21H,11-12,14H2,1-5H3;6-9,11,13,20H,10,12,14H2,1-5H3/t2*21-;20-/m111/s1
InChIKeyAMZJEEDQGMLGQM-BFFXDWNNSA-N
MW1371.48 g/mol
LogP15.10
Rot. Bonds13

About 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

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 (PubChem CID 91193460) has the molecular formula C73H84F6N4O15 and a molecular weight of 1371.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID91193460
Molecular FormulaC73H84F6N4O15
Molecular Weight1371.48 g/mol
Exact Mass1370.58
IUPAC Name2-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
SMILESCOC(=O)[C@H]1c2ccc(OCc3ccc(C)c(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(C(C)(F)F)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccnc3C)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C25H28F3NO5.C23H28N2O5/c1-15-6-7-16(12-20(15)25(26,27)28)14-33-18-8-9-19-17(13-18)10-11-29(21(19)22(30)32-5)23(31)34-24(2,3)4;1-24(2,3)34-23(31)29-12-11-15-13-17(9-10-18(15)21(29)22(30)32-5)33-14-16-7-6-8-19(20(16)26)25(4,27)28;1-15-17(7-6-11-24-15)14-29-18-8-9-19-16(13-18)10-12-25(20(19)21(26)28-5)22(27)30-23(2,3)4/h6-9,12-13,21H,10-11,14H2,1-5H3;6-10,13,21H,11-12,14H2,1-5H3;6-9,11,13,20H,10,12,14H2,1-5H3/t2*21-;20-/m111/s1
InChIKeyAMZJEEDQGMLGQM-BFFXDWNNSA-N
XLogP15.10
TPSA208.10 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.48
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-ethoxy-3-[5-fluoro-2-(pyridin-2-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89649174
2-[4-ethoxy-3-[5-fluoro-2-[(3-fluoro-5-methyl-2-pyridinyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89649670
(S,E)-1-(2-((4-Iodopyridin-2-yl)methoxy)-4-(2-(2-methyl-[1,1'-biphenyl]-3-yl)vinyl)-5-(trifluoromethyl)benzyl)piperidine-2-carboxylic acid
CID 163990030
(E)-N-[(2S)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44538464
methyl (2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenoxy]isoquinoline-3-carbonyl]amino]propanoate
CID 57717822
N-[1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66913252
N-[(2S)-1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66913253
1-O-tert-butyl 2-O-(2,2,2-trifluoroacetyl) (2R,4R)-4-isoquinolin-6-yloxypiperidine-1,2-dicarboxylate
CID 87240128
methyl (2S)-2-[[6-(4-prop-1-en-2-ylphenoxy)isoquinoline-3-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 89173908
(E)-N-[1-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 140570772
(E)-N-[(2S)-1-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]-N-[(4-pyridin-2-ylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 141249325
(2S)-2-[[(4S,9S)-8-(cyclobutylmethyl)-4-[4-[(1R)-1-(3,4-difluorophenyl)propoxy]phenyl]-3,4,5,7,9,10-hexahydro-2H-oxepino[2,3-g]isoquinoline-9-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
CID 142598249

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1c2ccc(OCc3ccc(C)c(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccc(C(C)(F)F)c3F)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3cccnc3C)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AMZJEEDQGMLGQM-BFFXDWNNSA-N. The full InChI is InChI=1S/2C25H28F3NO5.C23H28N2O5/c1-15-6-7-16(12-20(15)25(26,27)28)14-33-18-8-9-19-17(13-18)10-11-29(21(19)22(30)32-5)23(31)34-24(2,3)4;1-24(2,3)34-23(31)29-12-11-15-13-17(9-10-18(15)21(29)22(30)32-5)33-14-16-7-6-8-19(20(16)26)25(4,27)28;1-15-17(7-6-11-24-15)14-29-18-8-9-19-16(13-18)10-12-25(20(19)21(26)28-5)22(27)30-23(2,3)4/h6-9,12-13,21H,10-11,14H2,1-5H3;6-10,13,21H,11-12,14H2,1-5H3;6-9,11,13,20H,10,12,14H2,1-5H3/t2*21-;20-/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1371.48 g/mol, XLogP of 15.10, 13 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91193460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).