1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

C217H237F6N25O17 — CID 161432256

IUPAC1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-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.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(F)c(F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#N)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C(C)(C)C)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C(F)(F)F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(OC)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccccc23)cc1
InChIInChI=1S/C30H37N3O2.C28H29N3O2.C27H28F3N3O2.C27H28N4O2.C27H31N3O3.C26H27F2N3O2.C26H28FN3O2.C26H29N3O2/c1-6-33(7-2)20-25(34)15-17-28(35)22-11-8-21(9-12-22)10-16-26-27-18-24(30(3,4)5)14-13-23(27)19-32-29(26)31;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;1-3-33(4-2)17-22(34)12-14-25(35)19-8-5-18(6-9-19)7-13-23-24-15-21(27(28,29)30)11-10-20(24)16-32-26(23)31;1-3-31(4-2)18-23(32)12-14-26(33)21-9-5-19(6-10-21)8-13-24-25-15-20(16-28)7-11-22(25)17-30-27(24)29;1-4-30(5-2)18-22(31)12-15-26(32)20-9-6-19(7-10-20)8-14-24-25-16-23(33-3)13-11-21(25)17-29-27(24)28;1-3-31(4-2)16-20(32)10-12-25(33)18-8-5-17(6-9-18)7-11-21-22-14-24(28)23(27)13-19(22)15-30-26(21)29;1-3-30(4-2)17-22(31)12-14-25(32)19-8-5-18(6-9-19)7-13-23-24-15-21(27)11-10-20(24)16-29-26(23)28;1-3-29(4-2)18-22(30)14-16-25(31)20-12-9-19(10-13-20)11-15-24-23-8-6-5-7-21(23)17-28-26(24)27/h8-9,11-14,18-19,25,34H,6-7,15,17,20H2,1-5H3,(H2,31,32);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30);5-6,8-11,15-16,22,34H,3-4,12,14,17H2,1-2H3,(H2,31,32);5-7,9-11,15,17,23,32H,3-4,12,14,18H2,1-2H3,(H2,29,30);6-7,9-11,13,16-17,22,31H,4-5,12,15,18H2,1-3H3,(H2,28,29);5-6,8-9,13-15,20,32H,3-4,10,12,16H2,1-2H3,(H2,29,30);5-6,8-11,15-16,22,31H,3-4,12,14,17H2,1-2H3,(H2,28,29);5-10,12-13,17,22,30H,3-4,14,16,18H2,1-2H3,(H2,27,28)
InChIKeyVYEGZXXZHVUXJZ-UHFFFAOYSA-N
MW3581.43 g/mol
LogP33.65
Rot. Bonds65

About 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one

1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (PubChem CID 161432256) has the molecular formula C217H237F6N25O17 and a molecular weight of 3581.43 g/mol. Its IUPAC name is 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
PubChem CID161432256
Molecular FormulaC217H237F6N25O17
Molecular Weight3581.43 g/mol
Exact Mass3578.84
IUPAC Name1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-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.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(F)c(F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#N)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C(C)(C)C)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C(F)(F)F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(OC)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccccc23)cc1
InChIInChI=1S/C30H37N3O2.C28H29N3O2.C27H28F3N3O2.C27H28N4O2.C27H31N3O3.C26H27F2N3O2.C26H28FN3O2.C26H29N3O2/c1-6-33(7-2)20-25(34)15-17-28(35)22-11-8-21(9-12-22)10-16-26-27-18-24(30(3,4)5)14-13-23(27)19-32-29(26)31;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;1-3-33(4-2)17-22(34)12-14-25(35)19-8-5-18(6-9-19)7-13-23-24-15-21(27(28,29)30)11-10-20(24)16-32-26(23)31;1-3-31(4-2)18-23(32)12-14-26(33)21-9-5-19(6-10-21)8-13-24-25-15-20(16-28)7-11-22(25)17-30-27(24)29;1-4-30(5-2)18-22(31)12-15-26(32)20-9-6-19(7-10-20)8-14-24-25-16-23(33-3)13-11-21(25)17-29-27(24)28;1-3-31(4-2)16-20(32)10-12-25(33)18-8-5-17(6-9-18)7-11-21-22-14-24(28)23(27)13-19(22)15-30-26(21)29;1-3-30(4-2)17-22(31)12-14-25(32)19-8-5-18(6-9-19)7-13-23-24-15-21(27)11-10-20(24)16-29-26(23)28;1-3-29(4-2)18-22(30)14-16-25(31)20-12-9-19(10-13-20)11-15-24-23-8-6-5-7-21(23)17-28-26(24)27/h8-9,11-14,18-19,25,34H,6-7,15,17,20H2,1-5H3,(H2,31,32);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30);5-6,8-11,15-16,22,34H,3-4,12,14,17H2,1-2H3,(H2,31,32);5-7,9-11,15,17,23,32H,3-4,12,14,18H2,1-2H3,(H2,29,30);6-7,9-11,13,16-17,22,31H,4-5,12,15,18H2,1-3H3,(H2,28,29);5-6,8-9,13-15,20,32H,3-4,10,12,16H2,1-2H3,(H2,29,30);5-6,8-11,15-16,22,31H,3-4,12,14,17H2,1-2H3,(H2,28,29);5-10,12-13,17,22,30H,3-4,14,16,18H2,1-2H3,(H2,27,28)
InChIKeyVYEGZXXZHVUXJZ-UHFFFAOYSA-N
XLogP33.65
TPSA668.62 Ų
H-Bond Donors16
H-Bond Acceptors42
Rotatable Bonds65
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003581.43
LogP ≤ 533.65
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one with MolForge

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Related Compounds

4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134276810
1-[4-[2-(3-amino-7-pyridin-4-ylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 158910289
1-[4-[2-(7-amino-2,3-dimethoxypyrido[3,4-b]pyrazin-8-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159744608
N-[3-[3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinolin-6-yl]prop-2-ynyl]-N'-hydroxyhexanediamide
CID 160537649
1-[4-[2-(3-amino-9H-indeno[2,1-c]pyridin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 159648956
1-[4-[2-[2-amino-4-[2-[4-[2-(diethylamino)ethoxy]-2-methylphenyl]ethynyl]-3-pyridinyl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one
CID 161093023
4-[2-[6-chloro-3-(cyclopropylmethylamino)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277019
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[3-(dimethylcarbamoylamino)-2-hydroxypropyl]benzamide
CID 142291188
4-[2-[6-chloro-3-(methanesulfonamido)isoquinolin-4-yl]ethynyl]-N-[3-(diethylamino)-2-hydroxypropyl]benzamide
CID 134277026
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-5-indazol-1-ylpentan-1-one
CID 158732374
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]cyclohexyl]benzamide
CID 167104026
1-[4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]phenyl]-6-(4,5-dihydro-1H-imidazol-2-yl)hexan-1-one
CID 158797792

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The IUPAC name of 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one (CID 161432256) is 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The canonical SMILES for 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-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.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3cc(F)c(F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C#N)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C(C)(C)C)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(C(F)(F)F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(F)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccc(OC)cc23)cc1.CCN(CC)CC(O)CCC(=O)c1ccc(C#Cc2c(N)ncc3ccccc23)cc1.
What is the InChIKey of 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
The InChIKey is VYEGZXXZHVUXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2.C28H29N3O2.C27H28F3N3O2.C27H28N4O2.C27H31N3O3.C26H27F2N3O2.C26H28FN3O2.C26H29N3O2/c1-6-33(7-2)20-25(34)15-17-28(35)22-11-8-21(9-12-22)10-16-26-27-18-24(30(3,4)5)14-13-23(27)19-32-29(26)31;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;1-3-33(4-2)17-22(34)12-14-25(35)19-8-5-18(6-9-19)7-13-23-24-15-21(27(28,29)30)11-10-20(24)16-32-26(23)31;1-3-31(4-2)18-23(32)12-14-26(33)21-9-5-19(6-10-21)8-13-24-25-15-20(16-28)7-11-22(25)17-30-27(24)29;1-4-30(5-2)18-22(31)12-15-26(32)20-9-6-19(7-10-20)8-14-24-25-16-23(33-3)13-11-21(25)17-29-27(24)28;1-3-31(4-2)16-20(32)10-12-25(33)18-8-5-17(6-9-18)7-11-21-22-14-24(28)23(27)13-19(22)15-30-26(21)29;1-3-30(4-2)17-22(31)12-14-25(32)19-8-5-18(6-9-19)7-13-23-24-15-21(27)11-10-20(24)16-29-26(23)28;1-3-29(4-2)18-22(30)14-16-25(31)20-12-9-19(10-13-20)11-15-24-23-8-6-5-7-21(23)17-28-26(24)27/h8-9,11-14,18-19,25,34H,6-7,15,17,20H2,1-5H3,(H2,31,32);1,7-9,11-13,17-18,24,32H,5-6,14,16,19H2,2-3H3,(H2,29,30);5-6,8-11,15-16,22,34H,3-4,12,14,17H2,1-2H3,(H2,31,32);5-7,9-11,15,17,23,32H,3-4,12,14,18H2,1-2H3,(H2,29,30);6-7,9-11,13,16-17,22,31H,4-5,12,15,18H2,1-3H3,(H2,28,29);5-6,8-9,13-15,20,32H,3-4,10,12,16H2,1-2H3,(H2,29,30);5-6,8-11,15-16,22,31H,3-4,12,14,17H2,1-2H3,(H2,28,29);5-10,12-13,17,22,30H,3-4,14,16,18H2,1-2H3,(H2,27,28).
What are the key properties of 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one?
1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one has a molecular weight of 3581.43 g/mol, XLogP of 33.65, 65 rotatable bonds, 16 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-amino-6-tert-butylisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;3-amino-4-[2-[4-[5-(diethylamino)-4-hydroxypentanoyl]phenyl]ethynyl]isoquinoline-6-carbonitrile;1-[4-[2-(3-amino-6,7-difluoroisoquinolin-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-fluoroisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-aminoisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-(3-amino-6-methoxyisoquinolin-4-yl)ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one;1-[4-[2-[3-amino-6-(trifluoromethyl)isoquinolin-4-yl]ethynyl]phenyl]-5-(diethylamino)-4-hydroxypentan-1-one is sourced from PubChem (CID 161432256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).