N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

C29H38FN3O5SSi — CID 58836724

About N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide

N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (PubChem CID 58836724) has the molecular formula C29H38FN3O5SSi and a molecular weight of 587.79 g/mol. Its IUPAC name is N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 58836724
• Molecular Formula: C29H38FN3O5SSi
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.23
• IUPAC Name: N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
• SMILES: CC(C)[Si](Oc1c2c(c(N(C)S(C)(=O)=O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2O)(C(C)C)C(C)C
• InChI: InChI=1S/C29H38FN3O5SSi/c1-17(2)40(18(3)4,19(5)6)38-27-24-23(26(32(7)39(8,36)37)22-10-9-15-31-25(22)27)28(34)33(29(24)35)16-20-11-13-21(30)14-12-20/h9-15,17-19,29,35H,16H2,1-8H3
• InChIKey: HRKVUDQRKZXYCT-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 100.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide (CID 58836724) is N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is CC(C)[Si](Oc1c2c(c(N(C)S(C)(=O)=O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2O)(C(C)C)C(C)C.

What is the InChIKey of N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

The InChIKey is HRKVUDQRKZXYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O5SSi/c1-17(2)40(18(3)4,19(5)6)38-27-24-23(26(32(7)39(8,36)37)22-10-9-15-31-25(22)27)28(34)33(29(24)35)16-20-11-13-21(30)14-12-20/h9-15,17-19,29,35H,16H2,1-8H3.

What are the key properties of N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide?

N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide has a molecular weight of 587.79 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(4-fluorophenyl)methyl]-8-hydroxy-6-oxo-9-tri(propan-2-yl)silyloxy-8H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58836724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).