3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol

C19H21Cl2N3O2 — CID 136612152

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOCCCn1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2c1O
InChIInChI=1S/C19H21Cl2N3O2/c1-11-14(9-22)17(13-5-4-12(20)8-15(13)21)18-16(23-11)10-24(19(18)25)6-3-7-26-2/h4-5,8,10,25H,3,6-7,9,22H2,1-2H3
InChIKeyYJMZCYHYNCJUGF-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.52
Rot. Bonds6

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol

3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol (PubChem CID 136612152) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
PubChem CID136612152
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
SMILESCOCCCn1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2c1O
InChIInChI=1S/C19H21Cl2N3O2/c1-11-14(9-22)17(13-5-4-12(20)8-15(13)21)18-16(23-11)10-24(19(18)25)6-3-7-26-2/h4-5,8,10,25H,3,6-7,9,22H2,1-2H3
InChIKeyYJMZCYHYNCJUGF-UHFFFAOYSA-N
XLogP4.52
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 136500256
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-piperidin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 136657207
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 136659137
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 136654166
tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
CID 136610569
3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
4-(2,4-dichlorophenyl)-3-(2-methoxyethyl)-1-methylpyrazol-5-amine
CID 43336534
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 15950456
5-(aminomethyl)-4-(2,4-dichlorophenyl)-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-methylpyridine-2-carbaldehyde
CID 143338187
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-7-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 91326310
[2-(2,4-dichlorophenyl)-4,6-dimethoxyquinolin-3-yl]methanamine
CID 141399848

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol (CID 136612152) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol is COCCCn1cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2c1O.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is YJMZCYHYNCJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-11-14(9-22)17(13-5-4-12(20)8-15(13)21)18-16(23-11)10-24(19(18)25)6-3-7-26-2/h4-5,8,10,25H,3,6-7,9,22H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 394.30 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 136612152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).