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

C21H17Cl2N3O — CID 11957773

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2
InChIInChI=1S/C21H17Cl2N3O/c1-12-16(10-24)19(15-8-7-13(22)9-17(15)23)20-18(25-12)11-26(21(20)27)14-5-3-2-4-6-14/h2-9H,10-11,24H2,1H3
InChIKeyUBZAWPWRJAUSNK-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.98
Rot. Bonds3

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

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 11957773) has the molecular formula C21H17Cl2N3O and a molecular weight of 398.29 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID11957773
Molecular FormulaC21H17Cl2N3O
Molecular Weight398.29 g/mol
Exact Mass397.07
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2
InChIInChI=1S/C21H17Cl2N3O/c1-12-16(10-24)19(15-8-7-13(22)9-17(15)23)20-18(25-12)11-26(21(20)27)14-5-3-2-4-6-14/h2-9H,10-11,24H2,1H3
InChIKeyUBZAWPWRJAUSNK-UHFFFAOYSA-N
XLogP4.98
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-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-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 11957773) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccccc1)C2.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UBZAWPWRJAUSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O/c1-12-16(10-24)19(15-8-7-13(22)9-17(15)23)20-18(25-12)11-26(21(20)27)14-5-3-2-4-6-14/h2-9H,10-11,24H2,1H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 398.29 g/mol, XLogP of 4.98, 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-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 11957773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).