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

C21H24Cl2N4O2 — CID 57403169

IUPAC2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h6-8H,4-5,9-11,24H2,1-3H3
InChIKeyMFMDQBPDMCWAMW-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.65
Rot. Bonds6

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

2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide (PubChem CID 57403169) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 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-diethylacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide
PubChem CID57403169
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=O
InChIInChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h6-8H,4-5,9-11,24H2,1-3H3
InChIKeyMFMDQBPDMCWAMW-UHFFFAOYSA-N
XLogP3.65
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.65
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-diethylacetamide?
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-diethylacetamide (CID 57403169) is 2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide.
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-diethylacetamide?
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-diethylacetamide is CCN(CC)C(=O)CN1Cc2c(nc(C)c(CN)c2-c2ccc(Cl)cc2Cl)C1=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-diethylacetamide?
The InChIKey is MFMDQBPDMCWAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-4-26(5-2)18(28)11-27-10-16-19(14-7-6-13(22)8-17(14)23)15(9-24)12(3)25-20(16)21(27)29/h6-8H,4-5,9-11,24H2,1-3H3.
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-diethylacetamide?
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N,N-diethylacetamide has a molecular weight of 435.36 g/mol, XLogP of 3.65, 6 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-diethylacetamide is sourced from PubChem (CID 57403169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).