3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one

C32H33FN2O5 — CID 58000024

IUPAC3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(CCC(C)(C)O)C3=O)cc1
InChIInChI=1S/C32H33FN2O5/c1-32(2,37)13-14-35-18-26-27(31(35)36)30(40-19-21-7-11-24(38-3)12-8-21)28-25(29(26)39-4)16-22(17-34-28)15-20-5-9-23(33)10-6-20/h5-12,16-17,37H,13-15,18-19H2,1-4H3
InChIKeyZAXWENGSHFYMCO-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.68
Rot. Bonds10

About 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one

3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one (PubChem CID 58000024) has the molecular formula C32H33FN2O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
PubChem CID58000024
Molecular FormulaC32H33FN2O5
Molecular Weight544.62 g/mol
Exact Mass544.24
IUPAC Name3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
SMILESCOc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(CCC(C)(C)O)C3=O)cc1
InChIInChI=1S/C32H33FN2O5/c1-32(2,37)13-14-35-18-26-27(31(35)36)30(40-19-21-7-11-24(38-3)12-8-21)28-25(29(26)39-4)16-22(17-34-28)15-20-5-9-23(33)10-6-20/h5-12,16-17,37H,13-15,18-19H2,1-4H3
InChIKeyZAXWENGSHFYMCO-UHFFFAOYSA-N
XLogP5.68
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one (CID 58000024) is 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one is COc1ccc(COc2c3c(c(OC)c4cc(Cc5ccc(F)cc5)cnc24)CN(CCC(C)(C)O)C3=O)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
The InChIKey is ZAXWENGSHFYMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-32(2,37)13-14-35-18-26-27(31(35)36)30(40-19-21-7-11-24(38-3)12-8-21)28-25(29(26)39-4)16-22(17-34-28)15-20-5-9-23(33)10-6-20/h5-12,16-17,37H,13-15,18-19H2,1-4H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one?
3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one has a molecular weight of 544.62 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-(3-hydroxy-3-methylbutyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one is sourced from PubChem (CID 58000024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).