(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C172H176Cl6F2N16O21 — CID 158861109

IUPAC(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(C)n[nH]c3C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(-c3c(N)n[nH]c3C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)N3CCNCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OCC(F)F)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OCC1(O)CC1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OCC1CCO1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C31H34ClN3O4.C30H30ClN3O3.C29H29ClN4O3.2C28H29ClN2O4.C26H25ClF2N2O3/c1-19(2)39-28-17-26-23(15-27(28)38-4)16-29(36)35(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)34-14-13-33-18-30(34)37;1-17(2)37-27-16-25-22(14-26(27)36-5)15-28(35)34(30(25)21-6-10-23(31)11-7-21)24-12-8-20(9-13-24)29-18(3)32-33-19(29)4;1-16(2)37-25-15-23-20(13-24(25)36-4)14-26(35)34(28(23)19-5-9-21(30)10-6-19)22-11-7-18(8-12-22)27-17(3)32-33-29(27)31;1-30(2)21-8-10-22(11-9-21)31-26(32)15-19-14-24(34-3)25(35-17-28(33)12-13-28)16-23(19)27(31)18-4-6-20(29)7-5-18;1-30(2)21-8-10-22(11-9-21)31-27(32)15-19-14-25(33-3)26(35-17-23-12-13-34-23)16-24(19)28(31)18-4-6-20(29)7-5-18;1-30(2)19-8-10-20(11-9-19)31-25(32)13-17-12-22(33-3)23(34-15-24(28)29)14-21(17)26(31)16-4-6-18(27)7-5-16/h5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;6-14,16-17,30H,15H2,1-5H3,(H,32,33);5-13,15-16,28H,14H2,1-4H3,(H3,31,32,33);4-11,14,16,27,33H,12-13,15,17H2,1-3H3;4-11,14,16,23,28H,12-13,15,17H2,1-3H3;4-12,14,24,26H,13,15H2,1-3H3/t20?,31-;;28-;;;/m0.0.../s1
InChIKeyJAQXYWOQHFZSLM-JTWASVIBSA-N
MW3054.10 g/mol
LogP34.22
Rot. Bonds40

About (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 158861109) has the molecular formula C172H176Cl6F2N16O21 and a molecular weight of 3054.10 g/mol. Its IUPAC name is (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID158861109
Molecular FormulaC172H176Cl6F2N16O21
Molecular Weight3054.10 g/mol
Exact Mass3049.13
IUPAC Name(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(C)n[nH]c3C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(-c3c(N)n[nH]c3C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)N3CCNCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OCC(F)F)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OCC1(O)CC1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OCC1CCO1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C31H34ClN3O4.C30H30ClN3O3.C29H29ClN4O3.2C28H29ClN2O4.C26H25ClF2N2O3/c1-19(2)39-28-17-26-23(15-27(28)38-4)16-29(36)35(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)34-14-13-33-18-30(34)37;1-17(2)37-27-16-25-22(14-26(27)36-5)15-28(35)34(30(25)21-6-10-23(31)11-7-21)24-12-8-20(9-13-24)29-18(3)32-33-19(29)4;1-16(2)37-25-15-23-20(13-24(25)36-4)14-26(35)34(28(23)19-5-9-21(30)10-6-19)22-11-7-18(8-12-22)27-17(3)32-33-29(27)31;1-30(2)21-8-10-22(11-9-21)31-26(32)15-19-14-24(34-3)25(35-17-28(33)12-13-28)16-23(19)27(31)18-4-6-20(29)7-5-18;1-30(2)21-8-10-22(11-9-21)31-27(32)15-19-14-25(33-3)26(35-17-23-12-13-34-23)16-24(19)28(31)18-4-6-20(29)7-5-18;1-30(2)19-8-10-20(11-9-19)31-25(32)13-17-12-22(33-3)23(34-15-24(28)29)14-21(17)26(31)16-4-6-18(27)7-5-16/h5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;6-14,16-17,30H,15H2,1-5H3,(H,32,33);5-13,15-16,28H,14H2,1-4H3,(H3,31,32,33);4-11,14,16,27,33H,12-13,15,17H2,1-3H3;4-11,14,16,23,28H,12-13,15,17H2,1-3H3;4-12,14,24,26H,13,15H2,1-3H3/t20?,31-;;28-;;;/m0.0.../s1
InChIKeyJAQXYWOQHFZSLM-JTWASVIBSA-N
XLogP34.22
TPSA387.52 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003054.10
LogP ≤ 534.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Related Compounds

2-[4-[3-amino-5-(2-methylpropyl)-1H-pyrazol-4-yl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[(2R)-5-(dimethylamino)-4-oxopentan-2-yl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[6-(3,5-dimethyl-1H-pyrazol-4-yl)-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[4-[[3-hydroxy-3-(hydroxymethyl)cyclobutyl]methyl-methylamino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(2R)-5-methoxy-4-oxopentan-2-yl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 158001299
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxoazetidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;(2S,4R)-1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide;4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-ethyl-N-methylbenzamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-(4-propanoylphenyl)-1,4-dihydroisoquinolin-3-one
CID 159171071
N-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]acetamide;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-(1H-pyrazol-4-yl)phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-6-methoxy-2-[4-methyl-2-(3H-1,2,4-triazol-5-ylmethoxy)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1R)-1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 161004779

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 158861109) is (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(-c3c(C)n[nH]c3C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(-c3c(N)n[nH]c3C)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)N3CCNCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OCC(F)F)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OCC1(O)CC1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.COc1cc2c(cc1OCC1CCO1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.
What is the InChIKey of (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is JAQXYWOQHFZSLM-JTWASVIBSA-N. The full InChI is InChI=1S/C31H34ClN3O4.C30H30ClN3O3.C29H29ClN4O3.2C28H29ClN2O4.C26H25ClF2N2O3/c1-19(2)39-28-17-26-23(15-27(28)38-4)16-29(36)35(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)34-14-13-33-18-30(34)37;1-17(2)37-27-16-25-22(14-26(27)36-5)15-28(35)34(30(25)21-6-10-23(31)11-7-21)24-12-8-20(9-13-24)29-18(3)32-33-19(29)4;1-16(2)37-25-15-23-20(13-24(25)36-4)14-26(35)34(28(23)19-5-9-21(30)10-6-19)22-11-7-18(8-12-22)27-17(3)32-33-29(27)31;1-30(2)21-8-10-22(11-9-21)31-26(32)15-19-14-24(34-3)25(35-17-28(33)12-13-28)16-23(19)27(31)18-4-6-20(29)7-5-18;1-30(2)21-8-10-22(11-9-21)31-27(32)15-19-14-25(33-3)26(35-17-23-12-13-34-23)16-24(19)28(31)18-4-6-20(29)7-5-18;1-30(2)19-8-10-20(11-9-19)31-25(32)13-17-12-22(33-3)23(34-15-24(28)29)14-21(17)26(31)16-4-6-18(27)7-5-16/h5-12,15,17,19-20,31,33H,13-14,16,18H2,1-4H3;6-14,16-17,30H,15H2,1-5H3,(H,32,33);5-13,15-16,28H,14H2,1-4H3,(H3,31,32,33);4-11,14,16,27,33H,12-13,15,17H2,1-3H3;4-11,14,16,23,28H,12-13,15,17H2,1-3H3;4-12,14,24,26H,13,15H2,1-3H3/t20?,31-;;28-;;;/m0.0.../s1.
What are the key properties of (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 3054.10 g/mol, XLogP of 34.22, 40 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-(2,2-difluoroethoxy)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-7-[(1-hydroxycyclopropyl)methoxy]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(oxetan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[1-(2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158861109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).