sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide

C56H71N10NaO5S3 — CID 159059743

About sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide

sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide (PubChem CID 159059743) has the molecular formula C56H71N10NaO5S3 and a molecular weight of 1083.44 g/mol. Its IUPAC name is sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide.

Molecular Properties

• Compound Name: sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide
• PubChem CID: 159059743
• Molecular Formula: C56H71N10NaO5S3
• Molecular Weight: 1083.44 g/mol
• Exact Mass: 1082.47
• IUPAC Name: sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide
• SMILES: CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.[Na+].[OH-]
• InChI: InChI=1S/C31H37N5O3S2.C25H33N5OS.Na.H2O/c1-34-13-5-8-29(34)31-33-28(21-40-31)27-20-36(41(37,38)25-6-3-2-4-7-25)30-26(27)18-23(19-32-30)22-9-11-24(12-10-22)35-14-16-39-17-15-35;1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30;;/h2-4,6-7,18-22,24,29H,5,8-17H2,1H3;13-17,19,23H,2-12H2,1H3,(H,26,27);;1H2/q;;+1;/p-1
• InChIKey: JYHQTBSOIAMXQI-UHFFFAOYSA-M
• XLogP: 7.16
• TPSA: 167.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.44
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide?

The IUPAC name of sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide (CID 159059743) is sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide.

What is the SMILES notation for sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide?

The canonical SMILES for sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide is CN1CCCC1c1nc(-c2c[nH]c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.CN1CCCC1c1nc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC(N5CCOCC5)CC4)cc23)cs1.[Na+].[OH-].

What is the InChIKey of sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide?

The InChIKey is JYHQTBSOIAMXQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37N5O3S2.C25H33N5OS.Na.H2O/c1-34-13-5-8-29(34)31-33-28(21-40-31)27-20-36(41(37,38)25-6-3-2-4-7-25)30-26(27)18-23(19-32-30)22-9-11-24(12-10-22)35-14-16-39-17-15-35;1-29-8-2-3-23(29)25-28-22(16-32-25)21-15-27-24-20(21)13-18(14-26-24)17-4-6-19(7-5-17)30-9-11-31-12-10-30;;/h2-4,6-7,18-22,24,29H,5,8-17H2,1H3;13-17,19,23H,2-12H2,1H3,(H,26,27);;1H2/q;;+1;/p-1.

What are the key properties of sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide?

sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide has a molecular weight of 1083.44 g/mol, XLogP of 7.16, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-[1-(benzenesulfonyl)-3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;4-[4-[3-[2-(1-methylpyrrolidin-2-yl)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine;hydroxide is sourced from PubChem (CID 159059743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).