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

C22H22Cl2N2O5 — CID 136654166

IUPAC4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1nc2cn(CCC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C22H22Cl2N2O5/c1-11-17(21(29)30)18(13-6-5-12(23)9-14(13)24)19-15(25-11)10-26(20(19)28)8-7-16(27)31-22(2,3)4/h5-6,9-10,28H,7-8H2,1-4H3,(H,29,30)
InChIKeyPJLOIDZXGATDQN-UHFFFAOYSA-N
MW465.33 g/mol
LogP5.45
Rot. Bonds5

About 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

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 (PubChem CID 136654166) has the molecular formula C22H22Cl2N2O5 and a molecular weight of 465.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
PubChem CID136654166
Molecular FormulaC22H22Cl2N2O5
Molecular Weight465.33 g/mol
Exact Mass464.09
IUPAC Name4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrolo[3,4-b]pyridine-3-carboxylic acid
SMILESCc1nc2cn(CCC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C22H22Cl2N2O5/c1-11-17(21(29)30)18(13-6-5-12(23)9-14(13)24)19-15(25-11)10-26(20(19)28)8-7-16(27)31-22(2,3)4/h5-6,9-10,28H,7-8H2,1-4H3,(H,29,30)
InChIKeyPJLOIDZXGATDQN-UHFFFAOYSA-N
XLogP5.45
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.33
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
tert-butyl 2-[3-(chloromethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]acetate
CID 136610569
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
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(3-methoxypropyl)-2-methylpyrrolo[3,4-b]pyridin-5-ol
CID 136612152
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
tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
CID 136651193
tert-butyl N-[[4-(2,4-dichlorophenyl)-7-hydroxy-6-[(4-methoxyphenyl)methyl]-2-methylpyrrolo[3,4-b]pyridin-3-yl]methyl]carbamate
CID 91127901
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-piperidin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 136657207
6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
CID 169049364
3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cn(CCC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 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?
The InChIKey is PJLOIDZXGATDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-11-17(21(29)30)18(13-6-5-12(23)9-14(13)24)19-15(25-11)10-26(20(19)28)8-7-16(27)31-22(2,3)4/h5-6,9-10,28H,7-8H2,1-4H3,(H,29,30).
What are the key properties of 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?
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 has a molecular weight of 465.33 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136654166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).