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

C39H46FN5O4Si — CID 91177290

IUPAC3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ccc(CNc2nnc(Cc3c4cc(Cc5ccc(F)cc5)cnc4c(O[Si](C(C)C)(C(C)C)C(C)C)c4c(O)n(C)cc34)o2)cc1
InChIInChI=1S/C39H46FN5O4Si/c1-23(2)50(24(3)4,25(5)6)49-37-35-33(22-45(7)38(35)46)31(32-18-28(21-41-36(32)37)17-26-9-13-29(40)14-10-26)19-34-43-44-39(48-34)42-20-27-11-15-30(47-8)16-12-27/h9-16,18,21-25,46H,17,19-20H2,1-8H3,(H,42,44)
InChIKeySPSHQFYVLBNXPW-UHFFFAOYSA-N
MW695.91 g/mol
LogP9.31
Rot. Bonds13

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

3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (PubChem CID 91177290) has the molecular formula C39H46FN5O4Si and a molecular weight of 695.91 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
PubChem CID91177290
Molecular FormulaC39H46FN5O4Si
Molecular Weight695.91 g/mol
Exact Mass695.33
IUPAC Name3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ccc(CNc2nnc(Cc3c4cc(Cc5ccc(F)cc5)cnc4c(O[Si](C(C)C)(C(C)C)C(C)C)c4c(O)n(C)cc34)o2)cc1
InChIInChI=1S/C39H46FN5O4Si/c1-23(2)50(24(3)4,25(5)6)49-37-35-33(22-45(7)38(35)46)31(32-18-28(21-41-36(32)37)17-26-9-13-29(40)14-10-26)19-34-43-44-39(48-34)42-20-27-11-15-30(47-8)16-12-27/h9-16,18,21-25,46H,17,19-20H2,1-8H3,(H,42,44)
InChIKeySPSHQFYVLBNXPW-UHFFFAOYSA-N
XLogP9.31
TPSA107.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 59.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-piperidin-1-ylethanone
CID 91362335
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-N-(2H-tetrazol-5-yl)acetamide
CID 91251681
3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91459586
N-[7-(2,2-difluoroethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90704355
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-(2-morpholin-4-ylethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 91517605
N-[3-[(4-fluorophenyl)methyl]-8-hydroxy-7-(3-hydroxy-3-methylbutyl)-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90723986
N'-acetyl-2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetohydrazide;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetic acid
CID 158119880
5-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623306
3-[(4-fluorophenyl)methyl]-8-methoxyquinoline-5,7-dicarboxylic acid
CID 59696491
2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]acetonitrile;2-[3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl]-N'-hydroxyethanimidamide
CID 172952922
2-[7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19552881
ethyl [3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-9-[(4-methoxyphenyl)methoxy]-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;ethyl [3-[(4-fluorophenyl)methyl]-7-methyl-8-oxo-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-5-yl] carbonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one;[3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;3-[(4-fluorophenyl)methyl]-5-hydroxy-7-methyl-9-tri(propan-2-yl)silyloxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 157073138

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol (CID 91177290) is 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is COc1ccc(CNc2nnc(Cc3c4cc(Cc5ccc(F)cc5)cnc4c(O[Si](C(C)C)(C(C)C)C(C)C)c4c(O)n(C)cc34)o2)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is SPSHQFYVLBNXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN5O4Si/c1-23(2)50(24(3)4,25(5)6)49-37-35-33(22-45(7)38(35)46)31(32-18-28(21-41-36(32)37)17-26-9-13-29(40)14-10-26)19-34-43-44-39(48-34)42-20-27-11-15-30(47-8)16-12-27/h9-16,18,21-25,46H,17,19-20H2,1-8H3,(H,42,44).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol?
3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 695.91 g/mol, XLogP of 9.31, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 91177290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).