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

C22H19Cl2N3O — CID 15950539

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C22H19Cl2N3O/c1-12-5-3-4-6-19(12)27-11-17-20(15-8-7-14(23)9-18(15)24)16(10-25)13(2)26-21(17)22(27)28/h3-9H,10-11,25H2,1-2H3
InChIKeyPDUFNCGWCMHSHF-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.29
Rot. Bonds3

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

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 15950539) has the molecular formula C22H19Cl2N3O and a molecular weight of 412.32 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID15950539
Molecular FormulaC22H19Cl2N3O
Molecular Weight412.32 g/mol
Exact Mass411.09
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C22H19Cl2N3O/c1-12-5-3-4-6-19(12)27-11-17-20(15-8-7-14(23)9-18(15)24)16(10-25)13(2)26-21(17)22(27)28/h3-9H,10-11,25H2,1-2H3
InChIKeyPDUFNCGWCMHSHF-UHFFFAOYSA-N
XLogP5.29
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one (CID 15950539) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one is Cc1ccccc1N1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is PDUFNCGWCMHSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O/c1-12-5-3-4-6-19(12)27-11-17-20(15-8-7-14(23)9-18(15)24)16(10-25)13(2)26-21(17)22(27)28/h3-9H,10-11,25H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 412.32 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-methylphenyl)-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 15950539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).