4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C26H30N4O2S — CID 139549498

About 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 139549498) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• PubChem CID: 139549498
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
• SMILES: CSNc1ccc(NC2C3CC4CC5(O)CC2C3(C4)C5)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
• InChI: InChI=1S/C26H30N4O2S/c1-30-12-18(16-5-6-27-22(16)24(30)31)17-8-15(29-33-2)3-4-21(17)28-23-19-7-14-9-25(32)11-20(23)26(19,10-14)13-25/h3-6,8,12,14,19-20,23,27-29,32H,7,9-11,13H2,1-2H3
• InChIKey: KBEFADDJFJGEAS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 82.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 139549498) is 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CSNc1ccc(NC2C3CC4CC5(O)CC2C3(C4)C5)c(-c2cn(C)c(=O)c3[nH]ccc23)c1.

What is the InChIKey of 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

The InChIKey is KBEFADDJFJGEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-30-12-18(16-5-6-27-22(16)24(30)31)17-8-15(29-33-2)3-4-21(17)28-23-19-7-14-9-25(32)11-20(23)26(19,10-14)13-25/h3-6,8,12,14,19-20,23,27-29,32H,7,9-11,13H2,1-2H3.

What are the key properties of 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?

4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 462.62 g/mol, XLogP of 4.57, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1-hydroxy-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)amino]-5-(methylsulfanylamino)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 139549498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).