bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide

C244H320N36O31S — CID 157484749

IUPACbis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.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.CN(C)CCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.C[C@@H]1COCCC1Cc1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1.C[C@H]1COCCC1Cc1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCOC2)c1
InChIInChI=1S/2C26H33N3O4.2C26H34N2O3.C24H31N5O3.C24H33N5O2.C24H32N4O5S.C23H32N4O2.C23H29N3O3.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;2*1-19-18-31-12-10-22(19)13-20-5-4-8-23(14-20)26(30)27-15-25(29)17-28-11-9-21-6-2-3-7-24(21)16-28;1-17(30)29-9-6-18(13-29)10-21-11-23(27-16-26-21)24(32)25-12-22(31)15-28-8-7-19-4-2-3-5-20(19)14-28;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;1-26(2)14-12-25-23-15-19(9-11-24-23)22(29)8-7-21(28)17-27-13-10-18-5-3-4-6-20(18)16-27;27-22(15-26-7-5-19-3-1-2-4-20(19)14-26)13-25-23(28)21-10-18(11-24-12-21)9-17-6-8-29-16-17;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;2*2-8,14,19,22,25,29H,9-13,15-18H2,1H3,(H,27,30);2-5,11,16,18,22,31H,6-10,12-15H2,1H3,(H,25,32);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);3-6,9,11,15,21,28H,7-8,10,12-14,16-17H2,1-2H3,(H,24,25);1-4,10-12,17,22,27H,5-9,13-16H2,(H,25,28);1-4,10,15-16,20,23,28H,5-9,11-14H2,(H,24,29)/t2*23-;19-,22?,25+;19-,22?,25-;18?,22-;22-;2*21-;17?,22-;16?,20-/m0010000000/s1
InChIKeyBWOQAZDDIDTSIX-OSUSGWEASA-N
MW4285.53 g/mol
LogP20.41
Rot. Bonds76

About bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide (PubChem CID 157484749) has the molecular formula C244H320N36O31S and a molecular weight of 4285.53 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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide
PubChem CID157484749
Molecular FormulaC244H320N36O31S
Molecular Weight4285.53 g/mol
Exact Mass4282.43
IUPAC Namebis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide
SMILESCC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.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.CN(C)CCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.C[C@@H]1COCCC1Cc1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1.C[C@H]1COCCC1Cc1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCOC2)c1
InChIInChI=1S/2C26H33N3O4.2C26H34N2O3.C24H31N5O3.C24H33N5O2.C24H32N4O5S.C23H32N4O2.C23H29N3O3.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;2*1-19-18-31-12-10-22(19)13-20-5-4-8-23(14-20)26(30)27-15-25(29)17-28-11-9-21-6-2-3-7-24(21)16-28;1-17(30)29-9-6-18(13-29)10-21-11-23(27-16-26-21)24(32)25-12-22(31)15-28-8-7-19-4-2-3-5-20(19)14-28;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;1-26(2)14-12-25-23-15-19(9-11-24-23)22(29)8-7-21(28)17-27-13-10-18-5-3-4-6-20(18)16-27;27-22(15-26-7-5-19-3-1-2-4-20(19)14-26)13-25-23(28)21-10-18(11-24-12-21)9-17-6-8-29-16-17;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;2*2-8,14,19,22,25,29H,9-13,15-18H2,1H3,(H,27,30);2-5,11,16,18,22,31H,6-10,12-15H2,1H3,(H,25,32);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);3-6,9,11,15,21,28H,7-8,10,12-14,16-17H2,1-2H3,(H,24,25);1-4,10-12,17,22,27H,5-9,13-16H2,(H,25,28);1-4,10,15-16,20,23,28H,5-9,11-14H2,(H,24,29)/t2*23-;19-,22?,25+;19-,22?,25-;18?,22-;22-;2*21-;17?,22-;16?,20-/m0010000000/s1
InChIKeyBWOQAZDDIDTSIX-OSUSGWEASA-N
XLogP20.41
TPSA815.63 Ų
H-Bond Donors19
H-Bond Acceptors56
Rotatable Bonds76
Heavy Atoms312
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004285.53
LogP ≤ 520.41
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1056

Analyze bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide (CID 157484749) is bis((4S)-1-[2-(1-acetylpiperidin-4-yl)oxy-4-pyridinyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide is CC(=O)N1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)C1.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.CN(C)CCNc1cc(C(=O)CC[C@H](O)CN2CCc3ccccc3C2)ccn1.CN1CCC(Cc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1.CS(=O)(=O)N1CCC(Oc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccn2)CC1.C[C@@H]1COCCC1Cc1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1.C[C@H]1COCCC1Cc1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(CC2CCNC2)ncn1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cncc(CC2CCOC2)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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide?
The InChIKey is BWOQAZDDIDTSIX-OSUSGWEASA-N. The full InChI is InChI=1S/2C26H33N3O4.2C26H34N2O3.C24H31N5O3.C24H33N5O2.C24H32N4O5S.C23H32N4O2.C23H29N3O3.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;2*1-19-18-31-12-10-22(19)13-20-5-4-8-23(14-20)26(30)27-15-25(29)17-28-11-9-21-6-2-3-7-24(21)16-28;1-17(30)29-9-6-18(13-29)10-21-11-23(27-16-26-21)24(32)25-12-22(31)15-28-8-7-19-4-2-3-5-20(19)14-28;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;1-26(2)14-12-25-23-15-19(9-11-24-23)22(29)8-7-21(28)17-27-13-10-18-5-3-4-6-20(18)16-27;27-22(15-26-7-5-19-3-1-2-4-20(19)14-26)13-25-23(28)21-10-18(11-24-12-21)9-17-6-8-29-16-17;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;2*2-8,14,19,22,25,29H,9-13,15-18H2,1H3,(H,27,30);2-5,11,16,18,22,31H,6-10,12-15H2,1H3,(H,25,32);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);3-6,9,11,15,21,28H,7-8,10,12-14,16-17H2,1-2H3,(H,24,25);1-4,10-12,17,22,27H,5-9,13-16H2,(H,25,28);1-4,10,15-16,20,23,28H,5-9,11-14H2,(H,24,29)/t2*23-;19-,22?,25+;19-,22?,25-;18?,22-;22-;2*21-;17?,22-;16?,20-/m0010000000/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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide has a molecular weight of 4285.53 g/mol, XLogP of 20.41, 76 rotatable bonds, 19 hydrogen bond donors, and 56 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);6-[(1-acetylpyrrolidin-3-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;(4S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-4-hydroxypentan-1-one;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3S)-3-methyloxan-4-yl]methyl]benzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[(3R)-3-methyloxan-4-yl]methyl]benzamide;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-methylsulfonylpiperidin-4-yl)oxypyridine-4-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxolan-3-ylmethyl)pyridine-3-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(pyrrolidin-3-ylmethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 157484749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).