7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate

C176H195Cl5F4N12O20 — CID 159398438

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccc(C(F)(F)F)cc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccc(F)c3)cc1)C2c1ccc(Cl)cc1.COC(=O)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H47ClN4O4.C35H34ClF3N2O3.C35H41ClN2O5.C34H34ClFN2O3.C34H39ClN2O5/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42;1-5-22(2)44-32-20-30-25(18-31(32)43-4)19-33(42)41(34(30)24-8-12-27(36)13-9-24)29-16-14-28(15-17-29)40(3)21-23-6-10-26(11-7-23)35(37,38)39;1-22(2)43-32-20-30-26(18-31(32)41-4)19-33(39)38(34(30)24-10-12-27(36)13-11-24)29-16-14-28(15-17-29)37(3)21-23-6-8-25(9-7-23)35(40)42-5;1-5-22(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-9-11-26(35)12-10-24)29-15-13-28(14-16-29)37(3)21-23-7-6-8-27(36)17-23;1-21(2)42-31-19-29-25(17-30(31)41-4)18-32(38)37(33(29)23-9-11-26(35)12-10-23)28-15-13-27(14-16-28)36(3)20-22-5-7-24(8-6-22)34(39)40/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;6-18,20,22,34H,5,19,21H2,1-4H3;10-18,20,22-23,25,34H,6-9,19,21H2,1-5H3;6-18,20,22,34H,5,19,21H2,1-4H3;9-17,19,21-22,24,33H,5-8,18,20H2,1-4H3,(H,39,40)/t26?,31?,38-;22-,34?;23?,25?,34-;22-,34?;22?,24?,33-/m01010/s1
InChIKeyLNAKTGJOVGEISR-QPAFHANMSA-N
MW3051.82 g/mol
LogP37.80
Rot. Bonds45

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate (PubChem CID 159398438) has the molecular formula C176H195Cl5F4N12O20 and a molecular weight of 3051.82 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate
PubChem CID159398438
Molecular FormulaC176H195Cl5F4N12O20
Molecular Weight3051.82 g/mol
Exact Mass3047.30
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccc(C(F)(F)F)cc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccc(F)c3)cc1)C2c1ccc(Cl)cc1.COC(=O)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIInChI=1S/C38H47ClN4O4.C35H34ClF3N2O3.C35H41ClN2O5.C34H34ClFN2O3.C34H39ClN2O5/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42;1-5-22(2)44-32-20-30-25(18-31(32)43-4)19-33(42)41(34(30)24-8-12-27(36)13-9-24)29-16-14-28(15-17-29)40(3)21-23-6-10-26(11-7-23)35(37,38)39;1-22(2)43-32-20-30-26(18-31(32)41-4)19-33(39)38(34(30)24-10-12-27(36)13-11-24)29-16-14-28(15-17-29)37(3)21-23-6-8-25(9-7-23)35(40)42-5;1-5-22(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-9-11-26(35)12-10-24)29-15-13-28(14-16-29)37(3)21-23-7-6-8-27(36)17-23;1-21(2)42-31-19-29-25(17-30(31)41-4)18-32(38)37(33(29)23-9-11-26(35)12-10-23)28-15-13-27(14-16-28)36(3)20-22-5-7-24(8-6-22)34(39)40/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;6-18,20,22,34H,5,19,21H2,1-4H3;10-18,20,22-23,25,34H,6-9,19,21H2,1-5H3;6-18,20,22,34H,5,19,21H2,1-4H3;9-17,19,21-22,24,33H,5-8,18,20H2,1-4H3,(H,39,40)/t26?,31?,38-;22-,34?;23?,25?,34-;22-,34?;22?,24?,33-/m01010/s1
InChIKeyLNAKTGJOVGEISR-QPAFHANMSA-N
XLogP37.80
TPSA297.20 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds45
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003051.82
LogP ≤ 537.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Nvp-cgm097
CID 53240420
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437650
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438247
Nvp-cfc218
CID 67389741
methyl 2-[[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]-methylamino]acetate
CID 58437707
(1S)-2-[4-[(1S)-1-(4-acetyl-2-oxopiperazin-1-yl)ethyl]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437790
(1S)-2-[4-[[4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl-methylamino]phenyl]-1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438081
2-[(2-amino-2-oxoethyl)-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]amino]acetamide
CID 58438303
1-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazine-2,5-dione
CID 67389634
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(2-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437666
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437857
(1S)-1-(4-chlorophenyl)-2-[3-fluoro-4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437898

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate (CID 159398438) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccc(C(F)(F)F)cc3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3cccc(F)c3)cc1)C2c1ccc(Cl)cc1.COC(=O)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(OC(C)C)cc4[C@@H]3c3ccc(Cl)cc3)cc2)CC1.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(C(=O)O)CC3)cc1)C(=O)C2.COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate?
The InChIKey is LNAKTGJOVGEISR-QPAFHANMSA-N. The full InChI is InChI=1S/C38H47ClN4O4.C35H34ClF3N2O3.C35H41ClN2O5.C34H34ClFN2O3.C34H39ClN2O5/c1-25(2)47-35-22-33-28(20-34(35)46-5)21-36(44)43(38(33)27-8-10-29(39)11-9-27)32-16-14-30(15-17-32)41(4)23-26-6-12-31(13-7-26)42-19-18-40(3)37(45)24-42;1-5-22(2)44-32-20-30-25(18-31(32)43-4)19-33(42)41(34(30)24-8-12-27(36)13-9-24)29-16-14-28(15-17-29)40(3)21-23-6-10-26(11-7-23)35(37,38)39;1-22(2)43-32-20-30-26(18-31(32)41-4)19-33(39)38(34(30)24-10-12-27(36)13-11-24)29-16-14-28(15-17-29)37(3)21-23-6-8-25(9-7-23)35(40)42-5;1-5-22(2)41-32-20-30-25(18-31(32)40-4)19-33(39)38(34(30)24-9-11-26(35)12-10-24)29-15-13-28(14-16-29)37(3)21-23-7-6-8-27(36)17-23;1-21(2)42-31-19-29-25(17-30(31)41-4)18-32(38)37(33(29)23-9-11-26(35)12-10-23)28-15-13-27(14-16-28)36(3)20-22-5-7-24(8-6-22)34(39)40/h8-11,14-17,20,22,25-26,31,38H,6-7,12-13,18-19,21,23-24H2,1-5H3;6-18,20,22,34H,5,19,21H2,1-4H3;10-18,20,22-23,25,34H,6-9,19,21H2,1-5H3;6-18,20,22,34H,5,19,21H2,1-4H3;9-17,19,21-22,24,33H,5-8,18,20H2,1-4H3,(H,39,40)/t26?,31?,38-;22-,34?;23?,25?,34-;22-,34?;22?,24?,33-/m01010/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate has a molecular weight of 3051.82 g/mol, XLogP of 37.80, 45 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluorophenyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylic acid;methyl 4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159398438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).