7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

C22H22FN3O2 — CID 91228426

IUPAC7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCCNc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CC)cc12
InChIInChI=1S/C22H22FN3O2/c1-3-24-19-16-10-14(9-13-5-7-15(23)8-6-13)11-25-20(16)21(27)18-17(19)12-26(4-2)22(18)28/h5-8,10-12,24,27-28H,3-4,9H2,1-2H3
InChIKeyXVYMOIOESUCGPJ-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.78
Rot. Bonds5

About 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol

7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 91228426) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID91228426
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
SMILESCCNc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CC)cc12
InChIInChI=1S/C22H22FN3O2/c1-3-24-19-16-10-14(9-13-5-7-15(23)8-6-13)11-25-20(16)21(27)18-17(19)12-26(4-2)22(18)28/h5-8,10-12,24,27-28H,3-4,9H2,1-2H3
InChIKeyXVYMOIOESUCGPJ-UHFFFAOYSA-N
XLogP4.78
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-(2-hydroxyethyl)pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90872409
N-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylsulfonylpyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
CID 90873877
3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methyl-5-[methyl(methylsulfamoyl)amino]pyrrolo[3,4-g]quinoline
CID 91459586
5-fluoro-2-[[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-5-[methyl(methylsulfonyl)amino]pyrrolo[3,4-g]quinolin-7-yl]methyl]-N-methylbenzamide
CID 91330726
5,7-dibromo-3-[(4-fluorophenyl)methyl]quinolin-8-ol
CID 58763099
azetidin-1-yl-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]methanone
CID 91048103
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-hydroxyquinoline-5,7-dicarboxamide
CID 59696515
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(1-oxo-1,3-thiazolidin-3-yl)ethanone
CID 91525889
7-(ethylperoxymethyl)-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-5-carbonitrile
CID 89053434
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxy-2-oxoacetyl)quinoline-7-carboxylate
CID 68820578
5-acetyl-3-[(4-fluorophenyl)methyl]-8-hydroxyquinoline-7-carbaldehyde
CID 89187490

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol (CID 91228426) is 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is CCNc1c2cc(Cc3ccc(F)cc3)cnc2c(O)c2c(O)n(CC)cc12.
What is the InChIKey of 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is XVYMOIOESUCGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-3-24-19-16-10-14(9-13-5-7-15(23)8-6-13)11-25-20(16)21(27)18-17(19)12-26(4-2)22(18)28/h5-8,10-12,24,27-28H,3-4,9H2,1-2H3.
What are the key properties of 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol?
7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 379.44 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(ethylamino)-3-[(4-fluorophenyl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 91228426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).