5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C220H231Cl4N25O18 — CID 158551932

IUPAC5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CC4CC4)cc23)cc1.CCNCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN(C)C(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C33H40N4O2.C32H37N3O2.C31H33N3O2.C28H29N3O2.C26H26ClN3O3.C24H22ClN3O3.C24H24ClN3O2.C22H20ClN3O2/c1-5-36(6-2)21-9-10-26-13-17-28-23-35-33(34)30(31(28)22-26)19-14-25-11-15-27(16-12-25)32(39)20-18-29(38)24-37(7-3)8-4;1-4-7-8-9-10-25-13-17-27-22-34-32(33)29(30(27)21-25)19-14-24-11-15-26(16-12-24)31(37)20-18-28(36)23-35(5-2)6-3;1-3-34(4-2)21-27(35)16-18-30(36)25-13-9-23(10-14-25)12-17-28-29-19-24(8-7-22-5-6-22)11-15-26(29)20-33-31(28)32;1-4-20-7-13-23-18-30-28(29)25(26(23)17-20)15-10-21-8-11-22(12-9-21)27(33)16-14-24(32)19-31(5-2)6-3;1-30(2)25(33)14-11-21(31)10-13-24(32)18-6-3-17(4-7-18)5-12-22-23-15-20(27)9-8-19(23)16-29-26(22)28;25-18-7-6-17-14-28-24(27)20(21(17)13-18)10-3-15-1-4-16(5-2-15)22(30)11-8-19(29)9-12-23(26)31;1-2-27-15-20(29)10-12-23(30)17-6-3-16(4-7-17)5-11-21-22-13-19(25)9-8-18(22)14-28-24(21)26;23-17-7-6-16-13-26-22(25)19(20(16)11-17)9-3-14-1-4-15(5-2-14)21(28)10-8-18(27)12-24/h11-13,15-17,22-23,29,38H,5-8,18,20-21,24H2,1-4H3,(H2,34,35);11-13,15-17,21-22,28,36H,4-8,18,20,23H2,1-3H3,(H2,33,34);9-11,13-15,19-20,22,27,35H,3-6,16,18,21H2,1-2H3,(H2,32,33);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30);3-4,6-9,15-16,21,31H,10-11,13-14H2,1-2H3,(H2,28,29);1-2,4-7,13-14,19,29H,8-9,11-12H2,(H2,26,31)(H2,27,28);3-4,6-9,13-14,20,27,29H,2,10,12,15H2,1H3,(H2,26,28);1-2,4-7,11,13,18,27H,8,10,12,24H2,(H2,25,26)
InChIKeyHPVDUAVXLUUYHO-UHFFFAOYSA-N
MW3655.24 g/mol
LogP32.99
Rot. Bonds63

About 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 158551932) has the molecular formula C220H231Cl4N25O18 and a molecular weight of 3655.24 g/mol. Its IUPAC name is 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID158551932
Molecular FormulaC220H231Cl4N25O18
Molecular Weight3655.24 g/mol
Exact Mass3650.67
IUPAC Name5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
SMILESC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CC4CC4)cc23)cc1.CCNCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN(C)C(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1
InChIInChI=1S/C33H40N4O2.C32H37N3O2.C31H33N3O2.C28H29N3O2.C26H26ClN3O3.C24H22ClN3O3.C24H24ClN3O2.C22H20ClN3O2/c1-5-36(6-2)21-9-10-26-13-17-28-23-35-33(34)30(31(28)22-26)19-14-25-11-15-27(16-12-25)32(39)20-18-29(38)24-37(7-3)8-4;1-4-7-8-9-10-25-13-17-27-22-34-32(33)29(30(27)21-25)19-14-24-11-15-26(16-12-24)31(37)20-18-28(36)23-35(5-2)6-3;1-3-34(4-2)21-27(35)16-18-30(36)25-13-9-23(10-14-25)12-17-28-29-19-24(8-7-22-5-6-22)11-15-26(29)20-33-31(28)32;1-4-20-7-13-23-18-30-28(29)25(26(23)17-20)15-10-21-8-11-22(12-9-21)27(33)16-14-24(32)19-31(5-2)6-3;1-30(2)25(33)14-11-21(31)10-13-24(32)18-6-3-17(4-7-18)5-12-22-23-15-20(27)9-8-19(23)16-29-26(22)28;25-18-7-6-17-14-28-24(27)20(21(17)13-18)10-3-15-1-4-16(5-2-15)22(30)11-8-19(29)9-12-23(26)31;1-2-27-15-20(29)10-12-23(30)17-6-3-16(4-7-17)5-11-21-22-13-19(25)9-8-18(22)14-28-24(21)26;23-17-7-6-16-13-26-22(25)19(20(16)11-17)9-3-14-1-4-15(5-2-14)21(28)10-8-18(27)12-24/h11-13,15-17,22-23,29,38H,5-8,18,20-21,24H2,1-4H3,(H2,34,35);11-13,15-17,21-22,28,36H,4-8,18,20,23H2,1-3H3,(H2,33,34);9-11,13-15,19-20,22,27,35H,3-6,16,18,21H2,1-2H3,(H2,32,33);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30);3-4,6-9,15-16,21,31H,10-11,13-14H2,1-2H3,(H2,28,29);1-2,4-7,13-14,19,29H,8-9,11-12H2,(H2,26,31)(H2,27,28);3-4,6-9,13-14,20,27,29H,2,10,12,15H2,1H3,(H2,26,28);1-2,4-7,11,13,18,27H,8,10,12,24H2,(H2,25,26)
InChIKeyHPVDUAVXLUUYHO-UHFFFAOYSA-N
XLogP32.99
TPSA727.33 Ų
H-Bond Donors19
H-Bond Acceptors41
Rotatable Bonds63
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003655.24
LogP ≤ 532.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 158551932) is 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is C#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCCCC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC#Cc1ccc2cnc(N)c(C#Cc3ccc(C(=O)CCC(O)CN(CC)CC)cc3)c2c1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#CC4CC4)cc23)cc1.CCNCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.CN(C)C(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NC(=O)CCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.NCC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(Cl)cc23)cc1.
What is the InChIKey of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is HPVDUAVXLUUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2.C32H37N3O2.C31H33N3O2.C28H29N3O2.C26H26ClN3O3.C24H22ClN3O3.C24H24ClN3O2.C22H20ClN3O2/c1-5-36(6-2)21-9-10-26-13-17-28-23-35-33(34)30(31(28)22-26)19-14-25-11-15-27(16-12-25)32(39)20-18-29(38)24-37(7-3)8-4;1-4-7-8-9-10-25-13-17-27-22-34-32(33)29(30(27)21-25)19-14-24-11-15-26(16-12-24)31(37)20-18-28(36)23-35(5-2)6-3;1-3-34(4-2)21-27(35)16-18-30(36)25-13-9-23(10-14-25)12-17-28-29-19-24(8-7-22-5-6-22)11-15-26(29)20-33-31(28)32;1-4-20-7-13-23-18-30-28(29)25(26(23)17-20)15-10-21-8-11-22(12-9-21)27(33)16-14-24(32)19-31(5-2)6-3;1-30(2)25(33)14-11-21(31)10-13-24(32)18-6-3-17(4-7-18)5-12-22-23-15-20(27)9-8-19(23)16-29-26(22)28;25-18-7-6-17-14-28-24(27)20(21(17)13-18)10-3-15-1-4-16(5-2-15)22(30)11-8-19(29)9-12-23(26)31;1-2-27-15-20(29)10-12-23(30)17-6-3-16(4-7-17)5-11-21-22-13-19(25)9-8-18(22)14-28-24(21)26;23-17-7-6-16-13-26-22(25)19(20(16)11-17)9-3-14-1-4-15(5-2-14)21(28)10-8-18(27)12-24/h11-13,15-17,22-23,29,38H,5-8,18,20-21,24H2,1-4H3,(H2,34,35);11-13,15-17,21-22,28,36H,4-8,18,20,23H2,1-3H3,(H2,33,34);9-11,13-15,19-20,22,27,35H,3-6,16,18,21H2,1-2H3,(H2,32,33);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30);3-4,6-9,15-16,21,31H,10-11,13-14H2,1-2H3,(H2,28,29);1-2,4-7,13-14,19,29H,8-9,11-12H2,(H2,26,31)(H2,27,28);3-4,6-9,13-14,20,27,29H,2,10,12,15H2,1H3,(H2,26,28);1-2,4-7,11,13,18,27H,8,10,12,24H2,(H2,25,26).
What are the key properties of 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 3655.24 g/mol, XLogP of 32.99, 63 rotatable bonds, 19 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-(ethylamino)-4-hydroxypentan-1-one;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-N,N-dimethyl-7-oxoheptanamide;7-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-4-hydroxy-7-oxoheptanamide;1-[4-[2-[3-amino-6-(2-cyclopropylethynyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-[3-(diethylamino)prop-1-ynyl]isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-ethynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-hex-1-ynylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 158551932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).