2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C54H64ClF2N3O15 — CID 162087386

IUPAC2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1C(=O)O.COC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(Cl)c3F)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24ClF2NO5.C16H21NO5.C15H19NO5/c1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-18(25)8-7-17(24)19(16)26;1-16(2,3)22-15(20)17-8-7-10-9-11(18)5-6-12(10)13(17)14(19)21-4;1-15(2,3)21-14(20)16-7-6-9-8-10(17)4-5-11(9)12(16)13(18)19/h5-8,11,20H,9-10,12H2,1-4H3;5-6,9,13,18H,7-8H2,1-4H3;4-5,8,12,17H,6-7H2,1-3H3,(H,18,19)/t20-;13-;/m11./s1
InChIKeyZDDNATXRWLDDHA-IKDKZXMMSA-N
MW1068.56 g/mol
LogP9.92
Rot. Bonds6

About 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 162087386) has the molecular formula C54H64ClF2N3O15 and a molecular weight of 1068.56 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID162087386
Molecular FormulaC54H64ClF2N3O15
Molecular Weight1068.56 g/mol
Exact Mass1067.40
IUPAC Name2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1C(=O)O.COC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(Cl)c3F)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H24ClF2NO5.C16H21NO5.C15H19NO5/c1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-18(25)8-7-17(24)19(16)26;1-16(2,3)22-15(20)17-8-7-10-9-11(18)5-6-12(10)13(17)14(19)21-4;1-15(2,3)21-14(20)16-7-6-9-8-10(17)4-5-11(9)12(16)13(18)19/h5-8,11,20H,9-10,12H2,1-4H3;5-6,9,13,18H,7-8H2,1-4H3;4-5,8,12,17H,6-7H2,1-3H3,(H,18,19)/t20-;13-;/m11./s1
InChIKeyZDDNATXRWLDDHA-IKDKZXMMSA-N
XLogP9.92
TPSA228.21 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001068.56
LogP ≤ 59.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chloro-4-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 16221932
(R)-2-tert-butyl 1-methyl 6-(3-chloro-2,6-difluorobenzyloxy)-3,4-dihydroisoquinoline-1,2(1H)-dicarboxylate
CID 16222230
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 16222543
2-O-tert-butyl 1-O-methyl (1R)-6-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 16222645
(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[4-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 57717897
(2S)-3-[4-(3-chloro-4-fluorophenoxy)phenyl]-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 57718101
(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 57718135
1-O-methyl 2-O-(2-methylpropyl) (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 58858164
methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 58858167
methyl (1R)-2-(tert-butylcarbamoyl)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 58858169
methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-2-(3,3-dimethylbutanoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 58858170
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chloro-6-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 58858224

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 162087386) is 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1C(=O)O.COC(=O)[C@H]1c2ccc(O)cc2CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1c2ccc(OCc3c(F)ccc(Cl)c3F)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is ZDDNATXRWLDDHA-IKDKZXMMSA-N. The full InChI is InChI=1S/C23H24ClF2NO5.C16H21NO5.C15H19NO5/c1-23(2,3)32-22(29)27-10-9-13-11-14(5-6-15(13)20(27)21(28)30-4)31-12-16-18(25)8-7-17(24)19(16)26;1-16(2,3)22-15(20)17-8-7-10-9-11(18)5-6-12(10)13(17)14(19)21-4;1-15(2,3)21-14(20)16-7-6-9-8-10(17)4-5-11(9)12(16)13(18)19/h5-8,11,20H,9-10,12H2,1-4H3;5-6,9,13,18H,7-8H2,1-4H3;4-5,8,12,17H,6-7H2,1-3H3,(H,18,19)/t20-;13-;/m11./s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 1068.56 g/mol, XLogP of 9.92, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chloro-2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 162087386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).