3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol

C29H27FN2O5 — CID 90706684

IUPAC3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(OC)c3cn(CCO)c(O)c23)cc1
InChIInChI=1S/C29H27FN2O5/c1-35-22-9-5-19(6-10-22)17-37-28-25-24(16-32(11-12-33)29(25)34)27(36-2)23-14-20(15-31-26(23)28)13-18-3-7-21(30)8-4-18/h3-10,14-16,33-34H,11-13,17H2,1-2H3
InChIKeyHIECACXRJMCWLF-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.21
Rot. Bonds9

About 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol

3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol (PubChem CID 90706684) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol
PubChem CID90706684
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol
SMILESCOc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(OC)c3cn(CCO)c(O)c23)cc1
InChIInChI=1S/C29H27FN2O5/c1-35-22-9-5-19(6-10-22)17-37-28-25-24(16-32(11-12-33)29(25)34)27(36-2)23-14-20(15-31-26(23)28)13-18-3-7-21(30)8-4-18/h3-10,14-16,33-34H,11-13,17H2,1-2H3
InChIKeyHIECACXRJMCWLF-UHFFFAOYSA-N
XLogP5.21
TPSA85.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-Propan-2-ylphenyl)methoxy]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145973264
5-[(6-Methoxyindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977585
7-ethyl-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 57999835
5-benzhydryloxy-7-[(2,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]-8-hydroxy-9-methoxy-8H-pyrrolo[3,4-g]quinolin-6-one
CID 57999851
3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 57999903
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
3-[(4-fluorophenyl)methyl]-5-methoxy-7-(2-methoxyethyl)-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58000111
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
3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58000129
7-(cyclopropylmethyl)-3-[(4-fluorophenyl)methyl]-5-methoxy-9-[(4-methoxyphenyl)methoxy]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 58000137
10-benzhydryloxy-8-[(4-fluorophenyl)methyl]-5-methoxy-7,9-dihydro-6H-pyrido[4,3-g]quinolin-7-ol
CID 68932598
3-[(4-Fluorophenyl)methyl]-5-methoxy-7-(methoxymethyl)-6-(methylaminomethyl)quinolin-8-ol
CID 71156921

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol (CID 90706684) is 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol is COc1ccc(COc2c3ncc(Cc4ccc(F)cc4)cc3c(OC)c3cn(CCO)c(O)c23)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol?
The InChIKey is HIECACXRJMCWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-35-22-9-5-19(6-10-22)17-37-28-25-24(16-32(11-12-33)29(25)34)27(36-2)23-14-20(15-31-26(23)28)13-18-3-7-21(30)8-4-18/h3-10,14-16,33-34H,11-13,17H2,1-2H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol?
3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol has a molecular weight of 502.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-7-(2-hydroxyethyl)-5-methoxy-9-[(4-methoxyphenyl)methoxy]pyrrolo[3,4-g]quinolin-8-ol is sourced from PubChem (CID 90706684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).