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

C22H19Cl2N3O2 — CID 15950459

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-16(14)24)21-17(26-12)11-27(22(21)28)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
InChIKeyCKZFVWOHYQPQSY-UHFFFAOYSA-N
MW428.32 g/mol
LogP4.99
Rot. Bonds4

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

3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 15950459) has the molecular formula C22H19Cl2N3O2 and a molecular weight of 428.32 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID15950459
Molecular FormulaC22H19Cl2N3O2
Molecular Weight428.32 g/mol
Exact Mass427.09
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-16(14)24)21-17(26-12)11-27(22(21)28)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
InChIKeyCKZFVWOHYQPQSY-UHFFFAOYSA-N
XLogP4.99
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 15950459) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CKZFVWOHYQPQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-16(14)24)21-17(26-12)11-27(22(21)28)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 428.32 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 15950459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).