(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C228H196F3N11O35 — CID 157272053

IUPAC(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2
InChIInChI=1S/4C33H28N2O5.3C32H28FNO5/c4*1-22-12-15-26-20-35(29(33(37)38)18-28(26)30(22)39-21-24-8-4-2-5-9-24)32(36)31(25-10-6-3-7-11-25)40-27-16-13-23(19-34)14-17-27;3*1-21-12-13-24-19-34(28(32(36)37)18-27(24)29(21)38-20-22-8-4-2-5-9-22)31(35)30(23-10-6-3-7-11-23)39-26-16-14-25(33)15-17-26/h4*2-17,29,31H,18,20-21H2,1H3,(H,37,38);3*2-17,28,30H,18-20H2,1H3,(H,36,37)/t2*29-,31+;2*29-,31-;2*28-,30+;28-,30-/m1010100/s1
InChIKeyAYQRTXHTYIXFBW-UKNLSNGJSA-N
MW3707.11 g/mol
LogP40.03
Rot. Bonds56

About (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 157272053) has the molecular formula C228H196F3N11O35 and a molecular weight of 3707.11 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID157272053
Molecular FormulaC228H196F3N11O35
Molecular Weight3707.11 g/mol
Exact Mass3704.38
IUPAC Name(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2
InChIInChI=1S/4C33H28N2O5.3C32H28FNO5/c4*1-22-12-15-26-20-35(29(33(37)38)18-28(26)30(22)39-21-24-8-4-2-5-9-24)32(36)31(25-10-6-3-7-11-25)40-27-16-13-23(19-34)14-17-27;3*1-21-12-13-24-19-34(28(32(36)37)18-27(24)29(21)38-20-22-8-4-2-5-9-22)31(35)30(23-10-6-3-7-11-23)39-26-16-14-25(33)15-17-26/h4*2-17,29,31H,18,20-21H2,1H3,(H,37,38);3*2-17,28,30H,18-20H2,1H3,(H,36,37)/t2*29-,31+;2*29-,31-;2*28-,30+;28-,30-/m1010100/s1
InChIKeyAYQRTXHTYIXFBW-UKNLSNGJSA-N
XLogP40.03
TPSA627.65 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds56
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003707.11
LogP ≤ 540.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(7S)-8-benzoyl-2-[4-[[4-methoxy-3-(trifluoromethyl)phenyl]methoxy]phenyl]-3-oxo-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
CID 58147823
2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-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 90832400
(3S)-2-[(2R)-2-[3-[(3R)-3-(carboxymethyl)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-8-fluoro-5-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]cyclopentyl]oxy-2-phenylacetyl]-8-fluoro-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 147344124
(3S)-2-[(2R)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148981475
7-[3-[2-(3-carboxy-6-fluoro-5-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-1-phenylethoxy]cyclopentyl]-2-(2-cyclopentyloxy-2-phenylacetyl)-8-fluoro-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 149128625
(3S)-7-[3-[(1S)-2-[(3R)-3-carboxy-6-fluoro-5-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxo-1-phenylethoxy]cyclopentyl]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-8-fluoro-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 149128626
(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 157272054
(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 157272055
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-cyanophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-difluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-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 157421599
CID 157703467
CID 157703467
ethyl (3S)-2-[(2S)-2-(2,4-difluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 157758204
(3S)-2-[(2R)-2-cyclopentyloxy-2-(4-fluorophenyl)acetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-(4-fluorophenyl)acetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-(4-fluorophenyl)acetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 157777683

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 157272053) is (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](Oc1ccc(F)cc1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](Oc1ccc(C#N)cc1)c1ccccc1)C2.
What is the InChIKey of (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AYQRTXHTYIXFBW-UKNLSNGJSA-N. The full InChI is InChI=1S/4C33H28N2O5.3C32H28FNO5/c4*1-22-12-15-26-20-35(29(33(37)38)18-28(26)30(22)39-21-24-8-4-2-5-9-24)32(36)31(25-10-6-3-7-11-25)40-27-16-13-23(19-34)14-17-27;3*1-21-12-13-24-19-34(28(32(36)37)18-27(24)29(21)38-20-22-8-4-2-5-9-22)31(35)30(23-10-6-3-7-11-23)39-26-16-14-25(33)15-17-26/h4*2-17,29,31H,18,20-21H2,1H3,(H,37,38);3*2-17,28,30H,18-20H2,1H3,(H,36,37)/t2*29-,31+;2*29-,31-;2*28-,30+;28-,30-/m1010100/s1.
What are the key properties of (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 3707.11 g/mol, XLogP of 40.03, 56 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-cyanophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2R)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(4-fluorophenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 157272053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).