2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide

C19H20Cl2N4O2 — CID 57392724

IUPAC2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O
InChIInChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-15(12)21)14-8-25(9-16(26)24(2)3)19(27)18(14)23-10/h4-6H,7-9,22H2,1-3H3
InChIKeyQTCAWQMHWREMFJ-UHFFFAOYSA-N
MW407.30 g/mol
LogP2.87
Rot. Bonds4

About 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide

2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide (PubChem CID 57392724) has the molecular formula C19H20Cl2N4O2 and a molecular weight of 407.30 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
PubChem CID57392724
Molecular FormulaC19H20Cl2N4O2
Molecular Weight407.30 g/mol
Exact Mass406.10
IUPAC Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O
InChIInChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-15(12)21)14-8-25(9-16(26)24(2)3)19(27)18(14)23-10/h4-6H,7-9,22H2,1-3H3
InChIKeyQTCAWQMHWREMFJ-UHFFFAOYSA-N
XLogP2.87
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide (CID 57392724) is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N(C)C)C2=O.
What is the InChIKey of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
The InChIKey is QTCAWQMHWREMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O2/c1-10-13(7-22)17(12-5-4-11(20)6-15(12)21)14-8-25(9-16(26)24(2)3)19(27)18(14)23-10/h4-6H,7-9,22H2,1-3H3.
What are the key properties of 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide?
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide has a molecular weight of 407.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 57392724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).