[7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate

C28H37N3O7SSi — CID 42631680

About [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate

[7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate (PubChem CID 42631680) has the molecular formula C28H37N3O7SSi and a molecular weight of 587.77 g/mol. Its IUPAC name is [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate.

Molecular Properties

• Compound Name: [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate
• PubChem CID: 42631680
• Molecular Formula: C28H37N3O7SSi
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.21
• IUPAC Name: [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate
• SMILES: CC(C)O[Si](Oc1c2c(c(NS(C)(=O)=O)c3cccnc13)CN(Cc1ccccc1)C2=O)(OC(C)C)OC(C)C
• InChI: InChI=1S/C28H37N3O7SSi/c1-18(2)35-40(36-19(3)4,37-20(5)6)38-27-24-23(17-31(28(24)32)16-21-12-9-8-10-13-21)25(30-39(7,33)34)22-14-11-15-29-26(22)27/h8-15,18-20,30H,16-17H2,1-7H3
• InChIKey: NVDGHRUXEXSGFA-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 116.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate?

The IUPAC name of [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate (CID 42631680) is [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate.

What is the SMILES notation for [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate?

The canonical SMILES for [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate is CC(C)O[Si](Oc1c2c(c(NS(C)(=O)=O)c3cccnc13)CN(Cc1ccccc1)C2=O)(OC(C)C)OC(C)C.

What is the InChIKey of [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate?

The InChIKey is NVDGHRUXEXSGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7SSi/c1-18(2)35-40(36-19(3)4,37-20(5)6)38-27-24-23(17-31(28(24)32)16-21-12-9-8-10-13-21)25(30-39(7,33)34)22-14-11-15-29-26(22)27/h8-15,18-20,30H,16-17H2,1-7H3.

What are the key properties of [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate?

[7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate has a molecular weight of 587.77 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate is sourced from PubChem (CID 42631680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).