9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one

C45H45FN2O6Si — CID 58000127

IUPAC9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(CN2C(=O)c3c(c(OCC[Si](C)(C)C)c4cc(Cc5ccc(F)cc5)cnc4c3OC(c3ccccc3)c3ccccc3)C2O)c(OC)c1
InChIInChI=1S/C45H45FN2O6Si/c1-51-35-21-18-33(37(26-35)52-2)28-48-44(49)38-39(45(48)50)43(54-41(31-12-8-6-9-13-31)32-14-10-7-11-15-32)40-36(42(38)53-22-23-55(3,4)5)25-30(27-47-40)24-29-16-19-34(46)20-17-29/h6-21,25-27,41,44,49H,22-24,28H2,1-5H3
InChIKeyMAPRYHBSMWLCOC-UHFFFAOYSA-N
MW756.95 g/mol
LogP9.51
Rot. Bonds14

About 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one

9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58000127) has the molecular formula C45H45FN2O6Si and a molecular weight of 756.95 g/mol. Its IUPAC name is 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58000127
Molecular FormulaC45H45FN2O6Si
Molecular Weight756.95 g/mol
Exact Mass756.30
IUPAC Name9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(CN2C(=O)c3c(c(OCC[Si](C)(C)C)c4cc(Cc5ccc(F)cc5)cnc4c3OC(c3ccccc3)c3ccccc3)C2O)c(OC)c1
InChIInChI=1S/C45H45FN2O6Si/c1-51-35-21-18-33(37(26-35)52-2)28-48-44(49)38-39(45(48)50)43(54-41(31-12-8-6-9-13-31)32-14-10-7-11-15-32)40-36(42(38)53-22-23-55(3,4)5)25-30(27-47-40)24-29-16-19-34(46)20-17-29/h6-21,25-27,41,44,49H,22-24,28H2,1-5H3
InChIKeyMAPRYHBSMWLCOC-UHFFFAOYSA-N
XLogP9.51
TPSA90.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58000127) is 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one is COc1ccc(CN2C(=O)c3c(c(OCC[Si](C)(C)C)c4cc(Cc5ccc(F)cc5)cnc4c3OC(c3ccccc3)c3ccccc3)C2O)c(OC)c1.
What is the InChIKey of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is MAPRYHBSMWLCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45FN2O6Si/c1-51-35-21-18-33(37(26-35)52-2)28-48-44(49)38-39(45(48)50)43(54-41(31-12-8-6-9-13-31)32-14-10-7-11-15-32)40-36(42(38)53-22-23-55(3,4)5)25-30(27-47-40)24-29-16-19-34(46)20-17-29/h6-21,25-27,41,44,49H,22-24,28H2,1-5H3.
What are the key properties of 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one?
9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 756.95 g/mol, XLogP of 9.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-hydroxy-5-(2-trimethylsilylethoxy)-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58000127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).