(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol

C111H128N18O11S — CID 159262083

About (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol

(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol (PubChem CID 159262083) has the molecular formula C111H128N18O11S and a molecular weight of 1922.43 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol.

Molecular Properties

• Compound Name: (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
• PubChem CID: 159262083
• Molecular Formula: C111H128N18O11S
• Molecular Weight: 1922.43 g/mol
• Exact Mass: 1920.97
• IUPAC Name: (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
• SMILES: CC1(Oc2ccc3c(c2)C(c2ccnc(N4CCN(S(C)(=O)=O)CC4)c2)=NC3)CC1.CN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ccn2)CC1.CN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ccn2)CC1=O.C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ccn2)C[C@H](C)O1.C[C@H]1[C@H](O)[C@@H](O)CN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ccn1
• InChI: InChI=1S/C23H27N3O2.C22H26N4O3S.C22H24N4O2.C22H26N4O.C22H25N3O3/c1-15-13-26(14-16(2)27-15)21-10-17(6-9-24-21)22-20-11-19(28-23(3)7-8-23)5-4-18(20)12-25-22;1-22(6-7-22)29-18-4-3-17-15-24-21(19(17)14-18)16-5-8-23-20(13-16)25-9-11-26(12-10-25)30(2,27)28;1-22(6-7-22)28-17-4-3-16-13-24-21(18(16)12-17)15-5-8-23-19(11-15)26-10-9-25(2)20(27)14-26;1-22(6-7-22)27-18-4-3-17-15-24-21(19(17)14-18)16-5-8-23-20(13-16)26-11-9-25(2)10-12-26;1-13-21(27)18(26)12-25(13)19-9-14(5-8-23-19)20-17-10-16(28-22(2)6-7-22)4-3-15(17)11-24-20/h4-6,9-11,15-16H,7-8,12-14H2,1-3H3;3-5,8,13-14H,6-7,9-12,15H2,1-2H3;3-5,8,11-12H,6-7,9-10,13-14H2,1-2H3;3-5,8,13-14H,6-7,9-12,15H2,1-2H3;3-5,8-10,13,18,21,26-27H,6-7,11-12H2,1-2H3/t15-,16+;;;;13-,18-,21-/m....0/s1
• InChIKey: KWQHFFZKZAHLSJ-SIUZHTMCSA-N
• XLogP: 14.48
• TPSA: 299.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.43
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?

The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol (CID 159262083) is (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol.

What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?

The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol is CC1(Oc2ccc3c(c2)C(c2ccnc(N4CCN(S(C)(=O)=O)CC4)c2)=NC3)CC1.CN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ccn2)CC1.CN1CCN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ccn2)CC1=O.C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ccn2)C[C@H](C)O1.C[C@H]1[C@H](O)[C@@H](O)CN1c1cc(C2=NCc3ccc(OC4(C)CC4)cc32)ccn1.

What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?

The InChIKey is KWQHFFZKZAHLSJ-SIUZHTMCSA-N. The full InChI is InChI=1S/C23H27N3O2.C22H26N4O3S.C22H24N4O2.C22H26N4O.C22H25N3O3/c1-15-13-26(14-16(2)27-15)21-10-17(6-9-24-21)22-20-11-19(28-23(3)7-8-23)5-4-18(20)12-25-22;1-22(6-7-22)29-18-4-3-17-15-24-21(19(17)14-18)16-5-8-23-20(13-16)25-9-11-26(12-10-25)30(2,27)28;1-22(6-7-22)28-17-4-3-16-13-24-21(18(16)12-17)15-5-8-23-19(11-15)26-10-9-25(2)20(27)14-26;1-22(6-7-22)27-18-4-3-17-15-24-21(19(17)14-18)16-5-8-23-20(13-16)26-11-9-25(2)10-12-26;1-13-21(27)18(26)12-25(13)19-9-14(5-8-23-19)20-17-10-16(28-22(2)6-7-22)4-3-15(17)11-24-20/h4-6,9-11,15-16H,7-8,12-14H2,1-3H3;3-5,8,13-14H,6-7,9-12,15H2,1-2H3;3-5,8,11-12H,6-7,9-10,13-14H2,1-2H3;3-5,8,13-14H,6-7,9-12,15H2,1-2H3;3-5,8-10,13,18,21,26-27H,6-7,11-12H2,1-2H3/t15-,16+;;;;13-,18-,21-/m....0/s1.

What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol?

(2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol has a molecular weight of 1922.43 g/mol, XLogP of 14.48, 21 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-2,6-dimethyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]morpholine;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-1H-isoindole;1-methyl-4-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]piperazin-2-one;(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 159262083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).