1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol

C35H36N4O3S — CID 175864004

About 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol

1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol (PubChem CID 175864004) has the molecular formula C35H36N4O3S and a molecular weight of 592.77 g/mol. Its IUPAC name is 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
• PubChem CID: 175864004
• Molecular Formula: C35H36N4O3S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.25
• IUPAC Name: 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)CCNC4)c3cc(-c4ccc(CN5CCCC(O)C5)cc4)cnc32)cc1
• InChI: InChI=1S/C35H36N4O3S/c1-24-4-12-32(13-5-24)43(41,42)39-23-34(28-10-11-29-19-36-15-14-27(29)17-28)33-18-30(20-37-35(33)39)26-8-6-25(7-9-26)21-38-16-2-3-31(40)22-38/h4-13,17-18,20,23,31,36,40H,2-3,14-16,19,21-22H2,1H3
• InChIKey: XXVMRGSPLVUKOK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?

The IUPAC name of 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol (CID 175864004) is 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol.

What is the SMILES notation for 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?

The canonical SMILES for 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol is Cc1ccc(S(=O)(=O)n2cc(-c3ccc4c(c3)CCNC4)c3cc(-c4ccc(CN5CCCC(O)C5)cc4)cnc32)cc1.

What is the InChIKey of 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?

The InChIKey is XXVMRGSPLVUKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O3S/c1-24-4-12-32(13-5-24)43(41,42)39-23-34(28-10-11-29-19-36-15-14-27(29)17-28)33-18-30(20-37-35(33)39)26-8-6-25(7-9-26)21-38-16-2-3-31(40)22-38/h4-13,17-18,20,23,31,36,40H,2-3,14-16,19,21-22H2,1H3.

What are the key properties of 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol?

1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol has a molecular weight of 592.77 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[1-(4-methylphenyl)sulfonyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 175864004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).