4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione

C28H36N6O5 — CID 158067760

About 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione

4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 158067760) has the molecular formula C28H36N6O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

• Compound Name: 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione
• PubChem CID: 158067760
• Molecular Formula: C28H36N6O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.27
• IUPAC Name: 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione
• SMILES: CCC(CC)N1C(=O)c2nccc(/N=N/c3c(O)n(C4CCCCC4)c(=O)n(C4CCCCC4)c3=O)c2C1=O
• InChI: InChI=1S/C28H36N6O5/c1-3-17(4-2)32-24(35)21-20(15-16-29-22(21)25(32)36)30-31-23-26(37)33(18-11-7-5-8-12-18)28(39)34(27(23)38)19-13-9-6-10-14-19/h15-19,37H,3-14H2,1-2H3/b31-30+
• InChIKey: OVSJWYUECAPZBU-NVQSTNCTSA-N
• XLogP: 5.32
• TPSA: 139.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione?

The IUPAC name of 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione (CID 158067760) is 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione.

What is the SMILES notation for 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione?

The canonical SMILES for 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione is CCC(CC)N1C(=O)c2nccc(/N=N/c3c(O)n(C4CCCCC4)c(=O)n(C4CCCCC4)c3=O)c2C1=O.

What is the InChIKey of 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione?

The InChIKey is OVSJWYUECAPZBU-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H36N6O5/c1-3-17(4-2)32-24(35)21-20(15-16-29-22(21)25(32)36)30-31-23-26(37)33(18-11-7-5-8-12-18)28(39)34(27(23)38)19-13-9-6-10-14-19/h15-19,37H,3-14H2,1-2H3/b31-30+.

What are the key properties of 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione?

4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 536.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,3-dicyclohexyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)diazenyl]-6-pentan-3-ylpyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 158067760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).