7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

C186H240Cl5N13O15 — CID 158460174

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCCN(CCC)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C40H54ClN3O3.C39H52ClN3O3.C38H50ClN3O3.C35H43ClN2O3.C34H41ClN2O3/c1-7-22-43(23-8-2)34-16-10-29(11-17-34)27-42(5)33-18-20-35(21-19-33)44-39(45)25-31-24-37(46-6)38(47-28(4)9-3)26-36(31)40(44)30-12-14-32(41)15-13-30;1-8-27(4)46-37-23-35-30(21-36(37)45-7)22-38(44)43(39(35)29-11-13-31(40)14-12-29)34-19-17-33(18-20-34)42(6)25-28-9-15-32(16-10-28)41(5)24-26(2)3;1-8-26(4)45-36-23-34-29(21-35(36)44-7)22-37(43)42(38(34)28-11-13-30(39)14-12-28)33-19-17-31(18-20-33)40(5)24-27-9-15-32(16-10-27)41(6)25(2)3;1-6-23(2)41-33-22-31-27(20-32(33)40-5)21-34(39)38(35(31)26-12-16-28(36)17-13-26)30-18-14-25(15-19-30)24(3)37(4)29-10-8-7-9-11-29;1-5-22(2)40-32-21-30-26(19-31(32)39-4)20-33(38)37(34(30)25-11-15-27(35)16-12-25)29-17-13-24(14-18-29)23(3)36-28-9-7-6-8-10-28/h12-15,18-21,24,26,28-29,34,40H,7-11,16-17,22-23,25,27H2,1-6H3;11-14,17-21,23,26-28,32,39H,8-10,15-16,22,24-25H2,1-7H3;11-14,17-21,23,25-27,32,38H,8-10,15-16,22,24H2,1-7H3;12-20,22-24,29,35H,6-11,21H2,1-5H3;11-19,21-23,28,34,36H,5-10,20H2,1-4H3/t28-,29?,34?,40?;27-,28?,32?,39?;26-,27?,32?,38?;23-,24?,35?;22-,23?,34?/m11111/s1
InChIKeyHFBMXNRQDXGWLM-ZJYBTGPGSA-N
MW3075.31 g/mol
LogP43.37
Rot. Bonds55

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 158460174) has the molecular formula C186H240Cl5N13O15 and a molecular weight of 3075.31 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID158460174
Molecular FormulaC186H240Cl5N13O15
Molecular Weight3075.31 g/mol
Exact Mass3070.69
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCCN(CCC)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C40H54ClN3O3.C39H52ClN3O3.C38H50ClN3O3.C35H43ClN2O3.C34H41ClN2O3/c1-7-22-43(23-8-2)34-16-10-29(11-17-34)27-42(5)33-18-20-35(21-19-33)44-39(45)25-31-24-37(46-6)38(47-28(4)9-3)26-36(31)40(44)30-12-14-32(41)15-13-30;1-8-27(4)46-37-23-35-30(21-36(37)45-7)22-38(44)43(39(35)29-11-13-31(40)14-12-29)34-19-17-33(18-20-34)42(6)25-28-9-15-32(16-10-28)41(5)24-26(2)3;1-8-26(4)45-36-23-34-29(21-35(36)44-7)22-37(43)42(38(34)28-11-13-30(39)14-12-28)33-19-17-31(18-20-33)40(5)24-27-9-15-32(16-10-27)41(6)25(2)3;1-6-23(2)41-33-22-31-27(20-32(33)40-5)21-34(39)38(35(31)26-12-16-28(36)17-13-26)30-18-14-25(15-19-30)24(3)37(4)29-10-8-7-9-11-29;1-5-22(2)40-32-21-30-26(19-31(32)39-4)20-33(38)37(34(30)25-11-15-27(35)16-12-25)29-17-13-24(14-18-29)23(3)36-28-9-7-6-8-10-28/h12-15,18-21,24,26,28-29,34,40H,7-11,16-17,22-23,25,27H2,1-6H3;11-14,17-21,23,26-28,32,39H,8-10,15-16,22,24-25H2,1-7H3;11-14,17-21,23,25-27,32,38H,8-10,15-16,22,24H2,1-7H3;12-20,22-24,29,35H,6-11,21H2,1-5H3;11-19,21-23,28,34,36H,5-10,20H2,1-4H3/t28-,29?,34?,40?;27-,28?,32?,39?;26-,27?,32?,38?;23-,24?,35?;22-,23?,34?/m11111/s1
InChIKeyHFBMXNRQDXGWLM-ZJYBTGPGSA-N
XLogP43.37
TPSA228.56 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms219
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003075.31
LogP ≤ 543.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

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-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one (CID 158460174) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is CCCN(CCC)C1CCC(CN(C)c2ccc(N3C(=O)Cc4cc(OC)c(O[C@H](C)CC)cc4C3c3ccc(Cl)cc3)cc2)CC1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(C)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)NC3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)C(C)C)CC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)CC3CCC(N(C)CC(C)C)CC3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is HFBMXNRQDXGWLM-ZJYBTGPGSA-N. The full InChI is InChI=1S/C40H54ClN3O3.C39H52ClN3O3.C38H50ClN3O3.C35H43ClN2O3.C34H41ClN2O3/c1-7-22-43(23-8-2)34-16-10-29(11-17-34)27-42(5)33-18-20-35(21-19-33)44-39(45)25-31-24-37(46-6)38(47-28(4)9-3)26-36(31)40(44)30-12-14-32(41)15-13-30;1-8-27(4)46-37-23-35-30(21-36(37)45-7)22-38(44)43(39(35)29-11-13-31(40)14-12-29)34-19-17-33(18-20-34)42(6)25-28-9-15-32(16-10-28)41(5)24-26(2)3;1-8-26(4)45-36-23-34-29(21-35(36)44-7)22-37(43)42(38(34)28-11-13-30(39)14-12-28)33-19-17-31(18-20-33)40(5)24-27-9-15-32(16-10-27)41(6)25(2)3;1-6-23(2)41-33-22-31-27(20-32(33)40-5)21-34(39)38(35(31)26-12-16-28(36)17-13-26)30-18-14-25(15-19-30)24(3)37(4)29-10-8-7-9-11-29;1-5-22(2)40-32-21-30-26(19-31(32)39-4)20-33(38)37(34(30)25-11-15-27(35)16-12-25)29-17-13-24(14-18-29)23(3)36-28-9-7-6-8-10-28/h12-15,18-21,24,26,28-29,34,40H,7-11,16-17,22-23,25,27H2,1-6H3;11-14,17-21,23,26-28,32,39H,8-10,15-16,22,24-25H2,1-7H3;11-14,17-21,23,25-27,32,38H,8-10,15-16,22,24H2,1-7H3;12-20,22-24,29,35H,6-11,21H2,1-5H3;11-19,21-23,28,34,36H,5-10,20H2,1-4H3/t28-,29?,34?,40?;27-,28?,32?,39?;26-,27?,32?,38?;23-,24?,35?;22-,23?,34?/m11111/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 3075.31 g/mol, XLogP of 43.37, 55 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-(cyclohexylamino)ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(methyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[[4-(dipropylamino)cyclohexyl]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-[methyl(2-methylpropyl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-[methyl(propan-2-yl)amino]cyclohexyl]methyl]amino]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 158460174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).