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

C18H20Cl2N3O2+ — CID 78226013

IUPAC[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
SMILESCOCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-14(12)20)17-15(22-10)9-23(18(17)24)5-6-25-2/h3-4,7H,5-6,8-9,21H2,1-2H3/p+1
InChIKeyLKKWOSVPEMTNNP-UHFFFAOYSA-O
MW381.28 g/mol
LogP2.71
Rot. Bonds5

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

[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium (PubChem CID 78226013) has the molecular formula C18H20Cl2N3O2+ and a molecular weight of 381.28 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
PubChem CID78226013
Molecular FormulaC18H20Cl2N3O2+
Molecular Weight381.28 g/mol
Exact Mass380.09
IUPAC Name[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
SMILESCOCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIInChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-14(12)20)17-15(22-10)9-23(18(17)24)5-6-25-2/h3-4,7H,5-6,8-9,21H2,1-2H3/p+1
InChIKeyLKKWOSVPEMTNNP-UHFFFAOYSA-O
XLogP2.71
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2,6-dimethyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 143338166
2-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]ethyl-methylcarbamic acid
CID 67504568
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 163876330
tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
CID 73333319
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
CID 15950835
N-(2,4-dichlorophenyl)-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
CID 15991016
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
tert-butyl 4-[4-(2,4-dichlorophenyl)-3-(hydroxymethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-1-carboxylate
CID 160691172
4-(2,4-dichlorophenyl)-6-(dimethylcarbamoyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carbonyl chloride
CID 165366960
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
CID 136612152
4-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-1-methylpyrazol-5-amine
CID 43336534

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium?
The IUPAC name of [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium (CID 78226013) is [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium?
The canonical SMILES for [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium is COCCN1Cc2nc(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c2C1=O.
What is the InChIKey of [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium?
The InChIKey is LKKWOSVPEMTNNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-14(12)20)17-15(22-10)9-23(18(17)24)5-6-25-2/h3-4,7H,5-6,8-9,21H2,1-2H3/p+1.
What are the key properties of [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium?
[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium has a molecular weight of 381.28 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium is sourced from PubChem (CID 78226013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).