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

C22H19Cl2N3O — CID 15950458

IUPAC3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C22H19Cl2N3O/c1-13-17(10-25)20(16-8-7-15(23)9-18(16)24)21-19(26-13)12-27(22(21)28)11-14-5-3-2-4-6-14/h2-9H,10-12,25H2,1H3
InChIKeyHEZZWSOOCHPSTM-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.98
Rot. Bonds4

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

3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 15950458) has the molecular formula C22H19Cl2N3O and a molecular weight of 412.32 g/mol. Its IUPAC name is 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID15950458
Molecular FormulaC22H19Cl2N3O
Molecular Weight412.32 g/mol
Exact Mass411.09
IUPAC Name3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2
InChIInChI=1S/C22H19Cl2N3O/c1-13-17(10-25)20(16-8-7-15(23)9-18(16)24)21-19(26-13)12-27(22(21)28)11-14-5-3-2-4-6-14/h2-9H,10-12,25H2,1H3
InChIKeyHEZZWSOOCHPSTM-UHFFFAOYSA-N
XLogP4.98
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 15950458) is 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccccc1)C2.
What is the InChIKey of 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is HEZZWSOOCHPSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O/c1-13-17(10-25)20(16-8-7-15(23)9-18(16)24)21-19(26-13)12-27(22(21)28)11-14-5-3-2-4-6-14/h2-9H,10-12,25H2,1H3.
What are the key properties of 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 412.32 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 15950458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).