4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile

C20H17Cl2N3O2 — CID 136504556

IUPAC4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile
SMILESCc1nc2cn(C3CCOCC3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C20H17Cl2N3O2/c1-11-15(9-23)18(14-3-2-12(21)8-16(14)22)19-17(24-11)10-25(20(19)26)13-4-6-27-7-5-13/h2-3,8,10,13,26H,4-7H2,1H3
InChIKeySMKNWGBKHYHOPX-UHFFFAOYSA-N
MW402.28 g/mol
LogP5.25
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile

4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile (PubChem CID 136504556) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile
PubChem CID136504556
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile
SMILESCc1nc2cn(C3CCOCC3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C20H17Cl2N3O2/c1-11-15(9-23)18(14-3-2-12(21)8-16(14)22)19-17(24-11)10-25(20(19)26)13-4-6-27-7-5-13/h2-3,8,10,13,26H,4-7H2,1H3
InChIKeySMKNWGBKHYHOPX-UHFFFAOYSA-N
XLogP5.25
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-piperidin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 136657207
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 136648397
5-cyano-4-(2,4-dichlorophenyl)-6-methylpyridine-2-carboxamide
CID 53322742
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
CID 136612152
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 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 136500256
2-amino-4-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3330133
CID 89121331
CID 89121331
3-(4-chloro-3-fluorophenyl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 163389269
5-(2-bromoacetyl)-4-(2,4-dichlorophenyl)-2-morpholin-4-ylthiophene-3-carbonitrile
CID 86640157
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-(2-hydroxyethylamino)-2-morpholin-4-ylthiophene-3-carbonitrile;N-methylformamide
CID 143838338

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile?
The IUPAC name of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile (CID 136504556) is 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile is Cc1nc2cn(C3CCOCC3)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile?
The InChIKey is SMKNWGBKHYHOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c1-11-15(9-23)18(14-3-2-12(21)8-16(14)22)19-17(24-11)10-25(20(19)26)13-4-6-27-7-5-13/h2-3,8,10,13,26H,4-7H2,1H3.
What are the key properties of 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile?
4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile has a molecular weight of 402.28 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-(oxan-4-yl)pyrrolo[3,4-b]pyridine-3-carbonitrile is sourced from PubChem (CID 136504556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).