7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C20H18ClN3O4 — CID 22582118

IUPAC7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-26-16-10-17(27-2)15(9-14(16)21)23-19-18-13(6-3-7-22-18)20(25)24(19)11-12-5-4-8-28-12/h3-10,19,23H,11H2,1-2H3
InChIKeySNIGVOVPAUOYRL-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.11
Rot. Bonds6

About 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582118) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582118
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1cc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)cc1Cl
InChIInChI=1S/C20H18ClN3O4/c1-26-16-10-17(27-2)15(9-14(16)21)23-19-18-13(6-3-7-22-18)20(25)24(19)11-12-5-4-8-28-12/h3-10,19,23H,11H2,1-2H3
InChIKeySNIGVOVPAUOYRL-UHFFFAOYSA-N
XLogP4.11
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-(2,4-dichloroanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582112
7-(3,5-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 3241207
(7S)-7-(2,5-dimethylanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713891
methyl 4-[[(7R)-6-(furan-2-ylmethyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 92713944
7-(3-bromoanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582152
(7S)-6-(furan-2-ylmethyl)-7-(4-nitroanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92713939
7-(2-methoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866836
(7R)-7-(2-chloro-4,6-dimethoxyanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666272
7-(3,4-dichloroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 22582297
(7R)-7-(4-chloro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714240
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108627211
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582118) is 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cc(OC)c(NC2c3ncccc3C(=O)N2Cc2ccco2)cc1Cl.
What is the InChIKey of 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SNIGVOVPAUOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c1-26-16-10-17(27-2)15(9-14(16)21)23-19-18-13(6-3-7-22-18)20(25)24(19)11-12-5-4-8-28-12/h3-10,19,23H,11H2,1-2H3.
What are the key properties of 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 399.83 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2,4-dimethoxyanilino)-6-(furan-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).