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

C21H22Cl2N4O3 — CID 57399665

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O
InChIInChI=1S/C21H22Cl2N4O3/c1-12-15(9-24)19(14-3-2-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-4-6-30-7-5-26/h2-3,8H,4-7,9-11,24H2,1H3
InChIKeySOFQOASLSXGZBR-UHFFFAOYSA-N
MW449.34 g/mol
LogP2.64
Rot. Bonds4

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

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 57399665) has the molecular formula C21H22Cl2N4O3 and a molecular weight of 449.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID57399665
Molecular FormulaC21H22Cl2N4O3
Molecular Weight449.34 g/mol
Exact Mass448.11
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O
InChIInChI=1S/C21H22Cl2N4O3/c1-12-15(9-24)19(14-3-2-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-4-6-30-7-5-26/h2-3,8H,4-7,9-11,24H2,1H3
InChIKeySOFQOASLSXGZBR-UHFFFAOYSA-N
XLogP2.64
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one (CID 57399665) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is SOFQOASLSXGZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3/c1-12-15(9-24)19(14-3-2-13(22)8-17(14)23)16-10-27(21(29)20(16)25-12)11-18(28)26-4-6-30-7-5-26/h2-3,8H,4-7,9-11,24H2,1H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 449.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-morpholin-4-yl-2-oxoethyl)-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 57399665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).