(1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one

C207H241Cl6FN26O24 — CID 159630970

IUPAC(1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one
SMILESCC(C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.CCc1[nH]nc(N)c1-c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCOCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2
InChIInChI=1S/C37H45ClFN5O4.C37H44ClN5O4.C37H46ClN5O4.C35H42ClN5O4.C31H33ClN2O5.C30H31ClN4O3/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43;1-40(21-24-7-13-28(14-8-24)42-22-36(45)41(2)23-42)34-16-15-29(20-39-34)43-35(44)18-26-17-32(46-3)33(47-30-5-4-6-30)19-31(26)37(43)25-9-11-27(38)12-10-25;1-5-24(2)47-33-20-31-27(18-32(33)44)19-35(45)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(46)23-42;1-22(2)45-31-17-29-25(15-30(31)42)16-33(43)41(35(29)24-7-9-26(36)10-8-24)28-13-14-32(37-18-28)38(3)19-23-5-11-27(12-6-23)40-20-34(44)39(4)21-40;1-19(2)39-28-17-26-23(15-27(28)37-4)16-29(35)34(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)33-13-14-38-18-30(33)36;1-5-24-28(30(32)34-33-24)18-8-12-22(13-9-18)35-27(36)15-20-14-25(37-4)26(38-17(2)3)16-23(20)29(35)19-6-10-21(31)11-7-19/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15-17,19-20,24,28,30,37H,4-8,13-14,18,21-23H2,1-3H3;8-11,14-15,18,20-21,24-25,29,37,44H,5-7,12-13,16-17,19,22-23H2,1-4H3;7-10,13-15,17-18,22-23,27,35,42H,5-6,11-12,16,19-21H2,1-4H3;5-12,15,17,19-20,31H,13-14,16,18H2,1-4H3;6-14,16-17,29H,5,15H2,1-4H3,(H3,32,33,34)/t24?,28?,36-;24?,28?,37-;24-,25?,29?,37+;23?,27?,35-;20-,31-;29-/m001000/s1
InChIKeyMPCSTDIQGFKTQR-UULYRNKJSA-N
MW3709.08 g/mol
LogP35.98
Rot. Bonds49

About (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one

(1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one (PubChem CID 159630970) has the molecular formula C207H241Cl6FN26O24 and a molecular weight of 3709.08 g/mol. Its IUPAC name is (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one.

Molecular Properties

Compound Name(1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one
PubChem CID159630970
Molecular FormulaC207H241Cl6FN26O24
Molecular Weight3709.08 g/mol
Exact Mass3703.66
IUPAC Name(1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one
SMILESCC(C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.CCc1[nH]nc(N)c1-c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCOCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2
InChIInChI=1S/C37H45ClFN5O4.C37H44ClN5O4.C37H46ClN5O4.C35H42ClN5O4.C31H33ClN2O5.C30H31ClN4O3/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43;1-40(21-24-7-13-28(14-8-24)42-22-36(45)41(2)23-42)34-16-15-29(20-39-34)43-35(44)18-26-17-32(46-3)33(47-30-5-4-6-30)19-31(26)37(43)25-9-11-27(38)12-10-25;1-5-24(2)47-33-20-31-27(18-32(33)44)19-35(45)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(46)23-42;1-22(2)45-31-17-29-25(15-30(31)42)16-33(43)41(35(29)24-7-9-26(36)10-8-24)28-13-14-32(37-18-28)38(3)19-23-5-11-27(12-6-23)40-20-34(44)39(4)21-40;1-19(2)39-28-17-26-23(15-27(28)37-4)16-29(35)34(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)33-13-14-38-18-30(33)36;1-5-24-28(30(32)34-33-24)18-8-12-22(13-9-18)35-27(36)15-20-14-25(37-4)26(38-17(2)3)16-23(20)29(35)19-6-10-21(31)11-7-19/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15-17,19-20,24,28,30,37H,4-8,13-14,18,21-23H2,1-3H3;8-11,14-15,18,20-21,24-25,29,37,44H,5-7,12-13,16-17,19,22-23H2,1-4H3;7-10,13-15,17-18,22-23,27,35,42H,5-6,11-12,16,19-21H2,1-4H3;5-12,15,17,19-20,31H,13-14,16,18H2,1-4H3;6-14,16-17,29H,5,15H2,1-4H3,(H3,32,33,34)/t24?,28?,36-;24?,28?,37-;24-,25?,29?,37+;23?,27?,35-;20-,31-;29-/m001000/s1
InChIKeyMPCSTDIQGFKTQR-UULYRNKJSA-N
XLogP35.98
TPSA497.58 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds49
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003709.08
LogP ≤ 535.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Analyze (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one?
The IUPAC name of (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one (CID 159630970) is (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one.
What is the SMILES notation for (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one?
The canonical SMILES for (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one is CC(C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1O)CC(=O)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1)[C@H]2c1ccc(Cl)cc1.CCc1[nH]nc(N)c1-c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc([C@H](C)N3CCOCC3=O)cc1)C(=O)C2.COc1cc2c(cc1OC1CCC1)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CC(=O)N(C)C4)CC3)nc1)C(=O)C2.
What is the InChIKey of (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one?
The InChIKey is MPCSTDIQGFKTQR-UULYRNKJSA-N. The full InChI is InChI=1S/C37H45ClFN5O4.C37H44ClN5O4.C37H46ClN5O4.C35H42ClN5O4.C31H33ClN2O5.C30H31ClN4O3/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43;1-40(21-24-7-13-28(14-8-24)42-22-36(45)41(2)23-42)34-16-15-29(20-39-34)43-35(44)18-26-17-32(46-3)33(47-30-5-4-6-30)19-31(26)37(43)25-9-11-27(38)12-10-25;1-5-24(2)47-33-20-31-27(18-32(33)44)19-35(45)43(37(31)26-8-10-28(38)11-9-26)30-14-15-34(39-21-30)41(4)22-25-6-12-29(13-7-25)42-17-16-40(3)36(46)23-42;1-22(2)45-31-17-29-25(15-30(31)42)16-33(43)41(35(29)24-7-9-26(36)10-8-24)28-13-14-32(37-18-28)38(3)19-23-5-11-27(12-6-23)40-20-34(44)39(4)21-40;1-19(2)39-28-17-26-23(15-27(28)37-4)16-29(35)34(31(26)22-5-9-24(32)10-6-22)25-11-7-21(8-12-25)20(3)33-13-14-38-18-30(33)36;1-5-24-28(30(32)34-33-24)18-8-12-22(13-9-18)35-27(36)15-20-14-25(37-4)26(38-17(2)3)16-23(20)29(35)19-6-10-21(31)11-7-19/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3;9-12,15-17,19-20,24,28,30,37H,4-8,13-14,18,21-23H2,1-3H3;8-11,14-15,18,20-21,24-25,29,37,44H,5-7,12-13,16-17,19,22-23H2,1-4H3;7-10,13-15,17-18,22-23,27,35,42H,5-6,11-12,16,19-21H2,1-4H3;5-12,15,17,19-20,31H,13-14,16,18H2,1-4H3;6-14,16-17,29H,5,15H2,1-4H3,(H3,32,33,34)/t24?,28?,36-;24?,28?,37-;24-,25?,29?,37+;23?,27?,35-;20-,31-;29-/m001000/s1.
What are the key properties of (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one?
(1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one has a molecular weight of 3709.08 g/mol, XLogP of 35.98, 49 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(3-amino-5-ethyl-1H-pyrazol-4-yl)phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-7-cyclobutyloxy-6-methoxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-hydroxy-2-[6-[methyl-[[4-(3-methyl-4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one is sourced from PubChem (CID 159630970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).