tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate

C20H21Cl2N3O3 — CID 136651193

IUPACtert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
SMILESCc1nc2c[nH]c(O)c2c(-c2ccc(Cl)cc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21Cl2N3O3/c1-10-17(25(5)19(27)28-20(2,3)4)15(12-7-6-11(21)8-13(12)22)16-14(24-10)9-23-18(16)26/h6-9,23,26H,1-5H3
InChIKeyKDIPQOJFESYHJR-UHFFFAOYSA-N
MW422.31 g/mol
LogP5.92
Rot. Bonds2

About tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate

tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate (PubChem CID 136651193) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
PubChem CID136651193
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Nametert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
SMILESCc1nc2c[nH]c(O)c2c(-c2ccc(Cl)cc2Cl)c1N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H21Cl2N3O3/c1-10-17(25(5)19(27)28-20(2,3)4)15(12-7-6-11(21)8-13(12)22)16-14(24-10)9-23-18(16)26/h6-9,23,26H,1-5H3
InChIKeyKDIPQOJFESYHJR-UHFFFAOYSA-N
XLogP5.92
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
CID 91471870
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
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)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
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-(3-chloro-4-formylphenyl)-N-methylcarbamate
CID 58925806
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
tert-butyl N-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)carbamate
CID 91756732
tert-butyl (E)-3-[2-amino-4-chloro-6-(2,4-dichlorophenyl)pyrimidin-5-yl]prop-2-enoate
CID 126962347
tert-butyl N-(3,6-dichloro-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 146285398
[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid
CID 67504650

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate (CID 136651193) is tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate is Cc1nc2c[nH]c(O)c2c(-c2ccc(Cl)cc2Cl)c1N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?
The InChIKey is KDIPQOJFESYHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-10-17(25(5)19(27)28-20(2,3)4)15(12-7-6-11(21)8-13(12)22)16-14(24-10)9-23-18(16)26/h6-9,23,26H,1-5H3.
What are the key properties of tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate?
tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate has a molecular weight of 422.31 g/mol, XLogP of 5.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 136651193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).