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

C23H22ClN3O4 — CID 3238999

IUPAC7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1
InChIInChI=1S/C23H22ClN3O4/c1-29-15-8-6-14(7-9-15)13-27-22(21-16(23(27)28)5-4-10-25-21)26-18-11-17(24)19(30-2)12-20(18)31-3/h4-12,22,26H,13H2,1-3H3
InChIKeyANPZRIIPBPENIC-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.53
Rot. Bonds7

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

7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3238999) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3238999
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1
InChIInChI=1S/C23H22ClN3O4/c1-29-15-8-6-14(7-9-15)13-27-22(21-16(23(27)28)5-4-10-25-21)26-18-11-17(24)19(30-2)12-20(18)31-3/h4-12,22,26H,13H2,1-3H3
InChIKeyANPZRIIPBPENIC-UHFFFAOYSA-N
XLogP4.53
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3238999) is 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(CN2C(=O)c3cccnc3C2Nc2cc(Cl)c(OC)cc2OC)cc1.
What is the InChIKey of 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is ANPZRIIPBPENIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-29-15-8-6-14(7-9-15)13-27-22(21-16(23(27)28)5-4-10-25-21)26-18-11-17(24)19(30-2)12-20(18)31-3/h4-12,22,26H,13H2,1-3H3.
What are the key properties of 7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(5-chloro-2,4-dimethoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 439.90 g/mol, XLogP of 4.53, 7 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-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3238999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).