3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C21H22Cl2N4O2 — CID 15950831

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2
InChIInChI=1S/C21H22Cl2N4O2/c1-12-15(9-24)19(14-5-4-13(22)8-16(14)23)20-17(25-12)10-27(21(20)29)11-18(28)26-6-2-3-7-26/h4-5,8H,2-3,6-7,9-11,24H2,1H3
InChIKeyXIZQTPHCQYNKEB-UHFFFAOYSA-N
MW433.34 g/mol
LogP3.40
Rot. Bonds4

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 15950831) has the molecular formula C21H22Cl2N4O2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID15950831
Molecular FormulaC21H22Cl2N4O2
Molecular Weight433.34 g/mol
Exact Mass432.11
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2
InChIInChI=1S/C21H22Cl2N4O2/c1-12-15(9-24)19(14-5-4-13(22)8-16(14)23)20-17(25-12)10-27(21(20)29)11-18(28)26-6-2-3-7-26/h4-5,8H,2-3,6-7,9-11,24H2,1H3
InChIKeyXIZQTPHCQYNKEB-UHFFFAOYSA-N
XLogP3.40
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bms-767778
CID 15950755
3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyethyl)-2-Methyl-6,7-Dihydro-5h-Pyrrolo[3,4-B]pyridin-5-One
CID 15950463
Methyl [3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-2-Methyl-7-Oxo-5,7-Dihydro-6h-Pyrrolo[3,4-B]pyridin-6-Yl]acetate
CID 15950538
3-(Aminomethyl)-4-(2,4-Dichlorophenyl)-6-(2-Methoxyethyl)-2-Methyl-5,6-Dihydro-7h-Pyrrolo[3,4-B]pyridin-7-One
CID 15950615
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[[(2S)-oxolan-2-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 15950681
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-methyl-N-propylacetamide
CID 15950756
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide
CID 15950830
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-piperidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 15950832
1-[5-(4-Chlorophenyl)-4-(2,4-dichlorophenyl)-1-methylpyrrole-2-carbonyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 49863244
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-methylacetamide
CID 53356519
6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 57390923

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 15950831) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N1CCCC1)C2.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XIZQTPHCQYNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2/c1-12-15(9-24)19(14-5-4-13(22)8-16(14)23)20-17(25-12)10-27(21(20)29)11-18(28)26-6-2-3-7-26/h4-5,8H,2-3,6-7,9-11,24H2,1H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 433.34 g/mol, XLogP of 3.40, 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)-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 15950831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).