3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol

C31H39FN6O2Si — CID 90907158

About 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol

3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (PubChem CID 90907158) has the molecular formula C31H39FN6O2Si and a molecular weight of 574.78 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
• PubChem CID: 90907158
• Molecular Formula: C31H39FN6O2Si
• Molecular Weight: 574.78 g/mol
• Exact Mass: 574.29
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
• SMILES: CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(Cc2nnnn2C)c2cn(C)c(O)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C31H39FN6O2Si/c1-18(2)41(19(3)4,20(5)6)40-30-28-26(17-37(7)31(28)39)24(15-27-34-35-36-38(27)8)25-14-22(16-33-29(25)30)13-21-9-11-23(32)12-10-21/h9-12,14,16-20,39H,13,15H2,1-8H3
• InChIKey: OQTWWPSVVACMKQ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (CID 90907158) is 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is CC(C)[Si](Oc1c2ncc(Cc3ccc(F)cc3)cc2c(Cc2nnnn2C)c2cn(C)c(O)c12)(C(C)C)C(C)C.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?

The InChIKey is OQTWWPSVVACMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O2Si/c1-18(2)41(19(3)4,20(5)6)40-30-28-26(17-37(7)31(28)39)24(15-27-34-35-36-38(27)8)25-14-22(16-33-29(25)30)13-21-9-11-23(32)12-10-21/h9-12,14,16-20,39H,13,15H2,1-8H3.

What are the key properties of 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?

3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 574.78 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-7-methyl-5-[(1-methyltetrazol-5-yl)methyl]-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 90907158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).