2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide

C170H204Cl5N13O19 — CID 158295899

IUPAC2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CCCN(C)C)C(C)=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](N)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCOCC3=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@H](NC(C)=O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C36H45ClN2O3.C35H44ClN3O4.C34H40ClN3O4.C33H40ClN3O3.C32H35ClN2O5/c1-6-24(3)42-34-23-32-28(21-33(34)41-5)22-35(40)39(36(32)27-13-17-29(37)18-14-27)31-19-15-26(16-20-31)25(4)38(7-2)30-11-9-8-10-12-30;1-8-23(2)43-33-22-31-28(20-32(33)42-7)21-34(41)39(35(31)27-10-14-29(36)15-11-27)30-16-12-26(13-17-30)24(3)38(25(4)40)19-9-18-37(5)6;1-6-21(2)42-32-19-30-26(17-31(32)41-5)18-33(40)38(34(30)25-7-11-27(35)12-8-25)29-13-9-24(10-14-29)22(3)37-16-15-28(20-37)36-23(4)39;1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-12-26(34)13-9-24)28-14-10-23(11-15-28)22(3)36-16-6-7-27(35)20-36;1-5-20(2)40-29-18-27-24(16-28(29)38-4)17-30(36)35(32(27)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-14-15-39-19-31(34)37/h13-21,23-25,30,36H,6-12,22H2,1-5H3;10-17,20,22-24,35H,8-9,18-19,21H2,1-7H3;7-14,17,19,21-22,28,34H,6,15-16,18,20H2,1-5H3,(H,36,39);8-15,17,19,21-22,27,33H,5-7,16,18,20,35H2,1-4H3;6-13,16,18,20-21,32H,5,14-15,17,19H2,1-4H3/t24-,25?,36?;23-,24?,35?;21-,22?,28+,34?;21-,22?,27+,33?;20-,21?,32?/m11111/s1
InChIKeyGLXDYSQUWJLECX-BIRYLGHESA-N
MW2910.84 g/mol
LogP35.28
Rot. Bonds47

About 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide

2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide (PubChem CID 158295899) has the molecular formula C170H204Cl5N13O19 and a molecular weight of 2910.84 g/mol. Its IUPAC name is 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide
PubChem CID158295899
Molecular FormulaC170H204Cl5N13O19
Molecular Weight2910.84 g/mol
Exact Mass2906.38
IUPAC Name2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CCCN(C)C)C(C)=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](N)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCOCC3=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@H](NC(C)=O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C36H45ClN2O3.C35H44ClN3O4.C34H40ClN3O4.C33H40ClN3O3.C32H35ClN2O5/c1-6-24(3)42-34-23-32-28(21-33(34)41-5)22-35(40)39(36(32)27-13-17-29(37)18-14-27)31-19-15-26(16-20-31)25(4)38(7-2)30-11-9-8-10-12-30;1-8-23(2)43-33-22-31-28(20-32(33)42-7)21-34(41)39(35(31)27-10-14-29(36)15-11-27)30-16-12-26(13-17-30)24(3)38(25(4)40)19-9-18-37(5)6;1-6-21(2)42-32-19-30-26(17-31(32)41-5)18-33(40)38(34(30)25-7-11-27(35)12-8-25)29-13-9-24(10-14-29)22(3)37-16-15-28(20-37)36-23(4)39;1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-12-26(34)13-9-24)28-14-10-23(11-15-28)22(3)36-16-6-7-27(35)20-36;1-5-20(2)40-29-18-27-24(16-28(29)38-4)17-30(36)35(32(27)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-14-15-39-19-31(34)37/h13-21,23-25,30,36H,6-12,22H2,1-5H3;10-17,20,22-24,35H,8-9,18-19,21H2,1-7H3;7-14,17,19,21-22,28,34H,6,15-16,18,20H2,1-5H3,(H,36,39);8-15,17,19,21-22,27,33H,5-7,16,18,20,35H2,1-4H3;6-13,16,18,20-21,32H,5,14-15,17,19H2,1-4H3/t24-,25?,36?;23-,24?,35?;21-,22?,28+,34?;21-,22?,27+,33?;20-,21?,32?/m11111/s1
InChIKeyGLXDYSQUWJLECX-BIRYLGHESA-N
XLogP35.28
TPSA311.78 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds47
Heavy Atoms207
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002910.84
LogP ≤ 535.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

Nvp-cgm097
CID 53240420
N-[4-[[4-[(1S)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]propanamide
CID 58438175
Nvp-cfc218
CID 67389741
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(piperidin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 67390247
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(4-oxoimidazolidin-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 67390297
7-((R)-sec-Butoxy)-1-(4-chloro-phenyl)-2-{4-[(trans-4-ethylamino-cyclohexylmethyl)-methyl-amino]-phenyl}-6-methoxy-1,4-dihydro-2H-isoquinolin-3-one
CID 58437627
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437663
(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide
CID 58437725
(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
2-[4-[1-(4-acetylpiperazin-1-yl)ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437810
methyl (2S)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidine-2-carboxylate
CID 58437961
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl-[[4-(3-oxo-1,4-diazepan-1-yl)cyclohexyl]methyl]amino]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58437998

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide (CID 158295899) is 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CC)C3CCCCC3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N(CCCN(C)C)C(C)=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](N)C3)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCOCC3=O)cc1)C2c1ccc(Cl)cc1.CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@H](NC(C)=O)C3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide?
The InChIKey is GLXDYSQUWJLECX-BIRYLGHESA-N. The full InChI is InChI=1S/C36H45ClN2O3.C35H44ClN3O4.C34H40ClN3O4.C33H40ClN3O3.C32H35ClN2O5/c1-6-24(3)42-34-23-32-28(21-33(34)41-5)22-35(40)39(36(32)27-13-17-29(37)18-14-27)31-19-15-26(16-20-31)25(4)38(7-2)30-11-9-8-10-12-30;1-8-23(2)43-33-22-31-28(20-32(33)42-7)21-34(41)39(35(31)27-10-14-29(36)15-11-27)30-16-12-26(13-17-30)24(3)38(25(4)40)19-9-18-37(5)6;1-6-21(2)42-32-19-30-26(17-31(32)41-5)18-33(40)38(34(30)25-7-11-27(35)12-8-25)29-13-9-24(10-14-29)22(3)37-16-15-28(20-37)36-23(4)39;1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)37(33(29)24-8-12-26(34)13-9-24)28-14-10-23(11-15-28)22(3)36-16-6-7-27(35)20-36;1-5-20(2)40-29-18-27-24(16-28(29)38-4)17-30(36)35(32(27)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-14-15-39-19-31(34)37/h13-21,23-25,30,36H,6-12,22H2,1-5H3;10-17,20,22-24,35H,8-9,18-19,21H2,1-7H3;7-14,17,19,21-22,28,34H,6,15-16,18,20H2,1-5H3,(H,36,39);8-15,17,19,21-22,27,33H,5-7,16,18,20,35H2,1-4H3;6-13,16,18,20-21,32H,5,14-15,17,19H2,1-4H3/t24-,25?,36?;23-,24?,35?;21-,22?,28+,34?;21-,22?,27+,33?;20-,21?,32?/m11111/s1.
What are the key properties of 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide?
2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide has a molecular weight of 2910.84 g/mol, XLogP of 35.28, 47 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(3S)-3-aminopiperidin-1-yl]ethyl]phenyl]-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-1,4-dihydroisoquinolin-3-one;7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[cyclohexyl(ethyl)amino]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;N-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-[3-(dimethylamino)propyl]acetamide;4-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]morpholin-3-one;N-[(3S)-1-[1-[4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 158295899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).