tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate

C22H25Cl2N3O3 — CID 136500256

IUPACtert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
SMILESCc1nc2cn(CCC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C22H25Cl2N3O3/c1-12-15(10-25)19(14-6-5-13(23)9-16(14)24)20-17(26-12)11-27(21(20)29)8-7-18(28)30-22(2,3)4/h5-6,9,11,29H,7-8,10,25H2,1-4H3
InChIKeyWWMUBBGHUNCNBK-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate

tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate (PubChem CID 136500256) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
PubChem CID136500256
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Nametert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate
SMILESCc1nc2cn(CCC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CN
InChIInChI=1S/C22H25Cl2N3O3/c1-12-15(10-25)19(14-6-5-13(23)9-16(14)24)20-17(26-12)11-27(21(20)29)8-7-18(28)30-22(2,3)4/h5-6,9,11,29H,7-8,10,25H2,1-4H3
InChIKeyWWMUBBGHUNCNBK-UHFFFAOYSA-N
XLogP5.21
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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)-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
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-piperidin-4-ylpyrrolo[3,4-b]pyridin-5-ol
CID 136657207
3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
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
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
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
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
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
CID 136651193

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate (CID 136500256) is tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate is Cc1nc2cn(CCC(=O)OC(C)(C)C)c(O)c2c(-c2ccc(Cl)cc2Cl)c1CN.
What is the InChIKey of tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate?
The InChIKey is WWMUBBGHUNCNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O3/c1-12-15(10-25)19(14-6-5-13(23)9-16(14)24)20-17(26-12)11-27(21(20)29)8-7-18(28)30-22(2,3)4/h5-6,9,11,29H,7-8,10,25H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate?
tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate has a molecular weight of 450.37 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methylpyrrolo[3,4-b]pyridin-6-yl]propanoate is sourced from PubChem (CID 136500256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).