7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one

C197H204Cl6N22O11 — CID 159616922

IUPAC7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one
SMILESCC(=O)CCCN(c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2)C(C)C.CC(C)N(CCN(C)C)c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.CCC(CC)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.CC[C@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.CN(Cc1ccncc1)c1ccc(N2C(=O)Cc3ccc(NCc4ccccc4)cc3C2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OCc1ccncc1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C36H39ClN4O2.C35H40ClN5O.C35H31ClN4O.C33H35ClN4O.C30H28ClN3O3.C28H31ClN2O3/c1-25(2)40(21-5-6-26(3)42)33-12-9-29-22-35(43)41(36(34(29)23-33)28-7-10-30(37)11-8-28)32-15-13-31(14-16-32)39(4)24-27-17-19-38-20-18-27;1-25(2)40(21-20-38(3)4)32-11-8-28-22-34(42)41(35(33(28)23-32)27-6-9-29(36)10-7-27)31-14-12-30(13-15-31)39(5)24-26-16-18-37-19-17-26;1-39(24-26-17-19-37-20-18-26)31-13-15-32(16-14-31)40-34(41)21-28-9-12-30(38-23-25-5-3-2-4-6-25)22-33(28)35(40)27-7-10-29(36)11-8-27;1-4-27(5-2)36-28-11-8-25-20-32(39)38(33(31(25)21-28)24-6-9-26(34)10-7-24)30-14-12-29(13-15-30)37(3)22-23-16-18-35-19-17-23;1-33(2)24-8-10-25(11-9-24)34-29(35)17-22-16-27(36-3)28(37-19-20-12-14-32-15-13-20)18-26(22)30(34)21-4-6-23(31)7-5-21;1-6-18(2)34-26-17-24-20(15-25(26)33-5)16-27(32)31(23-13-11-22(12-14-23)30(3)4)28(24)19-7-9-21(29)10-8-19/h7-20,23,25,36H,5-6,21-22,24H2,1-4H3;6-19,23,25,35H,20-22,24H2,1-5H3;2-20,22,35,38H,21,23-24H2,1H3;6-19,21,27,33,36H,4-5,20,22H2,1-3H3;4-16,18,30H,17,19H2,1-3H3;7-15,17-18,28H,6,16H2,1-5H3/t;;;;;18-,28?/m.....0/s1
InChIKeyMNJXPWCGFJWRDD-STQJWTPWSA-N
MW3268.66 g/mol
LogP42.11
Rot. Bonds52

About 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one

7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one (PubChem CID 159616922) has the molecular formula C197H204Cl6N22O11 and a molecular weight of 3268.66 g/mol. Its IUPAC name is 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one
PubChem CID159616922
Molecular FormulaC197H204Cl6N22O11
Molecular Weight3268.66 g/mol
Exact Mass3263.42
IUPAC Name7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one
SMILESCC(=O)CCCN(c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2)C(C)C.CC(C)N(CCN(C)C)c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.CCC(CC)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.CC[C@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.CN(Cc1ccncc1)c1ccc(N2C(=O)Cc3ccc(NCc4ccccc4)cc3C2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OCc1ccncc1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C36H39ClN4O2.C35H40ClN5O.C35H31ClN4O.C33H35ClN4O.C30H28ClN3O3.C28H31ClN2O3/c1-25(2)40(21-5-6-26(3)42)33-12-9-29-22-35(43)41(36(34(29)23-33)28-7-10-30(37)11-8-28)32-15-13-31(14-16-32)39(4)24-27-17-19-38-20-18-27;1-25(2)40(21-20-38(3)4)32-11-8-28-22-34(42)41(35(33(28)23-32)27-6-9-29(36)10-7-27)31-14-12-30(13-15-31)39(5)24-26-16-18-37-19-17-26;1-39(24-26-17-19-37-20-18-26)31-13-15-32(16-14-31)40-34(41)21-28-9-12-30(38-23-25-5-3-2-4-6-25)22-33(28)35(40)27-7-10-29(36)11-8-27;1-4-27(5-2)36-28-11-8-25-20-32(39)38(33(31(25)21-28)24-6-9-26(34)10-7-24)30-14-12-29(13-15-30)37(3)22-23-16-18-35-19-17-23;1-33(2)24-8-10-25(11-9-24)34-29(35)17-22-16-27(36-3)28(37-19-20-12-14-32-15-13-20)18-26(22)30(34)21-4-6-23(31)7-5-21;1-6-18(2)34-26-17-24-20(15-25(26)33-5)16-27(32)31(23-13-11-22(12-14-23)30(3)4)28(24)19-7-9-21(29)10-8-19/h7-20,23,25,36H,5-6,21-22,24H2,1-4H3;6-19,23,25,35H,20-22,24H2,1-5H3;2-20,22,35,38H,21,23-24H2,1H3;6-19,21,27,33,36H,4-5,20,22H2,1-3H3;4-16,18,30H,17,19H2,1-3H3;7-15,17-18,28H,6,16H2,1-5H3/t;;;;;18-,28?/m.....0/s1
InChIKeyMNJXPWCGFJWRDD-STQJWTPWSA-N
XLogP42.11
TPSA293.52 Ų
H-Bond Donors2
H-Bond Acceptors27
Rotatable Bonds52
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003268.66
LogP ≤ 542.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(S)-7-((R)-Sec-Butoxy)-1-(4-Chlorophenyl)-6-Methoxy-2-(4-(Methyl(Pyridin-4-Ylmethyl)amino)phenyl)-1,2-Dihydroisoquinolin-3(4h)-One
CID 58437867
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-3-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437677
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58438206
(1R)-7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437773
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58438162
7-Butan-2-yloxy-1-(4-chlorophenyl)-2-[4-[(3-fluoro-4-pyridinyl)methyl-methylamino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 67390840
N-[(4-chloro-2-fluorophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
CID 69276019
(1S)-1-(4-chlorophenyl)-6-methoxy-2-[6-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl-(trideuteriomethyl)amino]-3-pyridinyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(4-methyl-2-oxopiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-[4-(oxan-4-yl)-2-oxopiperazin-1-yl]ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;N-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-2,2,2-trifluoro-N-methylacetamide;(1S)-1-(4-chlorophenyl)-6-methoxy-2-[4-[(1S)-1-(2-oxo-4-propan-2-ylpiperazin-1-yl)ethyl]phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one;methyl 2-[[4-[[[6-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-3-pyridinyl]-methylamino]methyl]cyclohexyl]amino]acetate
CID 157375057
4-[7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]-N-pyridin-4-ylbenzamide
CID 58437635
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[ethyl(pyridin-4-ylmethyl)amino]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
CID 58437653
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-6-methoxy-2-[4-[2-morpholin-4-ylethyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one
CID 58437779
1-(4-Chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one
CID 58437808

Frequently Asked Questions

What is the IUPAC name of 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one (CID 159616922) is 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one is CC(=O)CCCN(c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2)C(C)C.CC(C)N(CCN(C)C)c1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.CCC(CC)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.CC[C@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C)cc1)C2c1ccc(Cl)cc1.CN(Cc1ccncc1)c1ccc(N2C(=O)Cc3ccc(NCc4ccccc4)cc3C2c2ccc(Cl)cc2)cc1.COc1cc2c(cc1OCc1ccncc1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.
What is the InChIKey of 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one?
The InChIKey is MNJXPWCGFJWRDD-STQJWTPWSA-N. The full InChI is InChI=1S/C36H39ClN4O2.C35H40ClN5O.C35H31ClN4O.C33H35ClN4O.C30H28ClN3O3.C28H31ClN2O3/c1-25(2)40(21-5-6-26(3)42)33-12-9-29-22-35(43)41(36(34(29)23-33)28-7-10-30(37)11-8-28)32-15-13-31(14-16-32)39(4)24-27-17-19-38-20-18-27;1-25(2)40(21-20-38(3)4)32-11-8-28-22-34(42)41(35(33(28)23-32)27-6-9-29(36)10-7-27)31-14-12-30(13-15-31)39(5)24-26-16-18-37-19-17-26;1-39(24-26-17-19-37-20-18-26)31-13-15-32(16-14-31)40-34(41)21-28-9-12-30(38-23-25-5-3-2-4-6-25)22-33(28)35(40)27-7-10-29(36)11-8-27;1-4-27(5-2)36-28-11-8-25-20-32(39)38(33(31(25)21-28)24-6-9-26(34)10-7-24)30-14-12-29(13-15-30)37(3)22-23-16-18-35-19-17-23;1-33(2)24-8-10-25(11-9-24)34-29(35)17-22-16-27(36-3)28(37-19-20-12-14-32-15-13-20)18-26(22)30(34)21-4-6-23(31)7-5-21;1-6-18(2)34-26-17-24-20(15-25(26)33-5)16-27(32)31(23-13-11-22(12-14-23)30(3)4)28(24)19-7-9-21(29)10-8-19/h7-20,23,25,36H,5-6,21-22,24H2,1-4H3;6-19,23,25,35H,20-22,24H2,1-5H3;2-20,22,35,38H,21,23-24H2,1H3;6-19,21,27,33,36H,4-5,20,22H2,1-3H3;4-16,18,30H,17,19H2,1-3H3;7-15,17-18,28H,6,16H2,1-5H3/t;;;;;18-,28?/m.....0/s1.
What are the key properties of 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one?
7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one has a molecular weight of 3268.66 g/mol, XLogP of 42.11, 52 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzylamino)-1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;7-[(2S)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-7-[2-(dimethylamino)ethyl-propan-2-ylamino]-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]-6-methoxy-7-(pyridin-4-ylmethoxy)-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-[4-oxopentyl(propan-2-yl)amino]-1,4-dihydroisoquinolin-3-one;1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(pentan-3-ylamino)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 159616922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).