bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide

C218H285F3N36O27S — CID 162061107

IUPACbis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/2C26H33N3O4.C25H31F3N4O3.C24H33N5O2.C24H32N4O5S.C24H32N4O3.C24H32N4O2.C23H30N4O2.C22H29N5O2/c2*1-19(30)29-14-10-24(11-15-29)33-26-16-21(8-12-27-26)25(32)7-6-23(31)18-28-13-9-20-4-2-3-5-22(20)17-28;26-25(27,28)17-31-11-7-22(8-12-31)35-23-13-19(5-9-29-23)24(34)30-14-21(33)16-32-10-6-18-3-1-2-4-20(18)15-32;1-28-9-6-18(7-10-28)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-29-11-8-19-4-2-3-5-20(19)15-29;1-34(31,32)28-12-8-22(9-13-28)33-23-14-19(6-10-25-23)24(30)26-15-21(29)17-27-11-7-18-4-2-3-5-20(18)16-27;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28;29-23(17-28-12-8-19-3-1-2-4-21(19)16-28)15-27-24(30)20-7-11-26-22(14-20)13-18-5-9-25-10-6-18;28-22(16-27-10-7-18-3-1-2-4-20(18)15-27)14-26-23(29)19-6-9-25-21(12-19)11-17-5-8-24-13-17;28-20(14-27-8-6-17-3-1-2-4-18(17)13-27)12-24-22(29)21-10-19(25-15-26-21)9-16-5-7-23-11-16/h2*2-5,8,12,16,23-24,31H,6-7,9-11,13-15,17-18H2,1H3;1-5,9,13,21-22,33H,6-8,10-12,14-17H2,(H,30,34);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);1-4,7,11,14,18,23,25,29H,5-6,8-10,12-13,15-17H2,(H,27,30);1-4,6,9,12,17,22,24,28H,5,7-8,10-11,13-16H2,(H,26,29);1-4,10,15-16,20,23,28H,5-9,11-14H2,(H,24,29)/t2*23-;21-;22-;2*21-;23-;17?,22-;16?,20-/m000000000/s1
InChIKeyYZVVRIPOUDQBJF-NVMFRDMOSA-N
MW3930.96 g/mol
LogP16.52
Rot. Bonds67

About bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide

bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide (PubChem CID 162061107) has the molecular formula C218H285F3N36O27S and a molecular weight of 3930.96 g/mol. Its IUPAC name is bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide.

Molecular Properties

Compound Namebis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
PubChem CID162061107
Molecular FormulaC218H285F3N36O27S
Molecular Weight3930.96 g/mol
Exact Mass3928.17
IUPAC Namebis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide
SMILESCC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/2C26H33N3O4.C25H31F3N4O3.C24H33N5O2.C24H32N4O5S.C24H32N4O3.C24H32N4O2.C23H30N4O2.C22H29N5O2/c2*1-19(30)29-14-10-24(11-15-29)33-26-16-21(8-12-27-26)25(32)7-6-23(31)18-28-13-9-20-4-2-3-5-22(20)17-28;26-25(27,28)17-31-11-7-22(8-12-31)35-23-13-19(5-9-29-23)24(34)30-14-21(33)16-32-10-6-18-3-1-2-4-20(18)15-32;1-28-9-6-18(7-10-28)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-29-11-8-19-4-2-3-5-20(19)15-29;1-34(31,32)28-12-8-22(9-13-28)33-23-14-19(6-10-25-23)24(30)26-15-21(29)17-27-11-7-18-4-2-3-5-20(18)16-27;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28;29-23(17-28-12-8-19-3-1-2-4-21(19)16-28)15-27-24(30)20-7-11-26-22(14-20)13-18-5-9-25-10-6-18;28-22(16-27-10-7-18-3-1-2-4-20(18)15-27)14-26-23(29)19-6-9-25-21(12-19)11-17-5-8-24-13-17;28-20(14-27-8-6-17-3-1-2-4-18(17)13-27)12-24-22(29)21-10-19(25-15-26-21)9-16-5-7-23-11-16/h2*2-5,8,12,16,23-24,31H,6-7,9-11,13-15,17-18H2,1H3;1-5,9,13,21-22,33H,6-8,10-12,14-17H2,(H,30,34);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);1-4,7,11,14,18,23,25,29H,5-6,8-10,12-13,15-17H2,(H,27,30);1-4,6,9,12,17,22,24,28H,5,7-8,10-11,13-16H2,(H,26,29);1-4,10,15-16,20,23,28H,5-9,11-14H2,(H,24,29)/t2*23-;21-;22-;2*21-;23-;17?,22-;16?,20-/m000000000/s1
InChIKeyYZVVRIPOUDQBJF-NVMFRDMOSA-N
XLogP16.52
TPSA760.82 Ų
H-Bond Donors19
H-Bond Acceptors53
Rotatable Bonds67
Heavy Atoms285
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003930.96
LogP ≤ 516.52
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1053

Analyze bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
The IUPAC name of bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide (CID 162061107) is bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide.
What is the SMILES notation for bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
The canonical SMILES for bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide is CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CC(=O)N1CCC(Oc2cc(C(=O)CC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CN1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(CC2CCNCC2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(OC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
The InChIKey is YZVVRIPOUDQBJF-NVMFRDMOSA-N. The full InChI is InChI=1S/2C26H33N3O4.C25H31F3N4O3.C24H33N5O2.C24H32N4O5S.C24H32N4O3.C24H32N4O2.C23H30N4O2.C22H29N5O2/c2*1-19(30)29-14-10-24(11-15-29)33-26-16-21(8-12-27-26)25(32)7-6-23(31)18-28-13-9-20-4-2-3-5-22(20)17-28;26-25(27,28)17-31-11-7-22(8-12-31)35-23-13-19(5-9-29-23)24(34)30-14-21(33)16-32-10-6-18-3-1-2-4-20(18)15-32;1-28-9-6-18(7-10-28)12-21-13-23(27-17-26-21)24(31)25-14-22(30)16-29-11-8-19-4-2-3-5-20(19)15-29;1-34(31,32)28-12-8-22(9-13-28)33-23-14-19(6-10-25-23)24(30)26-15-21(29)17-27-11-7-18-4-2-3-5-20(18)16-27;1-27-11-8-22(9-12-27)31-23-14-19(6-10-25-23)24(30)26-15-21(29)17-28-13-7-18-4-2-3-5-20(18)16-28;29-23(17-28-12-8-19-3-1-2-4-21(19)16-28)15-27-24(30)20-7-11-26-22(14-20)13-18-5-9-25-10-6-18;28-22(16-27-10-7-18-3-1-2-4-20(18)15-27)14-26-23(29)19-6-9-25-21(12-19)11-17-5-8-24-13-17;28-20(14-27-8-6-17-3-1-2-4-18(17)13-27)12-24-22(29)21-10-19(25-15-26-21)9-16-5-7-23-11-16/h2*2-5,8,12,16,23-24,31H,6-7,9-11,13-15,17-18H2,1H3;1-5,9,13,21-22,33H,6-8,10-12,14-17H2,(H,30,34);2-5,13,17-18,22,30H,6-12,14-16H2,1H3,(H,25,31);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);2-6,10,14,21-22,29H,7-9,11-13,15-17H2,1H3,(H,26,30);1-4,7,11,14,18,23,25,29H,5-6,8-10,12-13,15-17H2,(H,27,30);1-4,6,9,12,17,22,24,28H,5,7-8,10-11,13-16H2,(H,26,29);1-4,10,15-16,20,23,28H,5-9,11-14H2,(H,24,29)/t2*23-;21-;22-;2*21-;23-;17?,22-;16?,20-/m000000000/s1.
What are the key properties of bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide?
bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide has a molecular weight of 3930.96 g/mol, XLogP of 16.52, 67 rotatable bonds, 19 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(1-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxypyridine-4-carboxamide is sourced from PubChem (CID 162061107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).