7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20ClN3O3 — CID 3240050

IUPAC7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-15-7-10-19(29-2)18(23)12-15/h3-12,21,25H,13H2,1-2H3
InChIKeyXFQSRPXFVYBNJL-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.52
Rot. Bonds6

About 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3240050) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3240050
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-15-7-10-19(29-2)18(23)12-15/h3-12,21,25H,13H2,1-2H3
InChIKeyXFQSRPXFVYBNJL-UHFFFAOYSA-N
XLogP4.52
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3240050) is 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3C2Nc2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XFQSRPXFVYBNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-28-16-8-5-14(6-9-16)13-26-21(20-17(22(26)27)4-3-11-24-20)25-15-7-10-19(29-2)18(23)12-15/h3-12,21,25H,13H2,1-2H3.
What are the key properties of 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 409.87 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3240050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).