tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

C26H33N3O6S — CID 118274956

IUPACtert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C(=O)OC(C)(C)C)C3C2CCOC2)cc1
InChIInChI=1S/C26H33N3O6S/c1-5-36(32,33)21-8-6-17(7-9-21)13-28-24(30)19-12-20-15-29(25(31)35-26(2,3)4)23(22(20)27-14-19)18-10-11-34-16-18/h6-9,12,14,18,23H,5,10-11,13,15-16H2,1-4H3,(H,28,30)
InChIKeyJDKAFULABOTJFV-UHFFFAOYSA-N
MW515.63 g/mol
LogP3.63
Rot. Bonds6

About tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 118274956) has the molecular formula C26H33N3O6S and a molecular weight of 515.63 g/mol. Its IUPAC name is tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
PubChem CID118274956
Molecular FormulaC26H33N3O6S
Molecular Weight515.63 g/mol
Exact Mass515.21
IUPAC Nametert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C(=O)OC(C)(C)C)C3C2CCOC2)cc1
InChIInChI=1S/C26H33N3O6S/c1-5-36(32,33)21-8-6-17(7-9-21)13-28-24(30)19-12-20-15-29(25(31)35-26(2,3)4)23(22(20)27-14-19)18-10-11-34-16-18/h6-9,12,14,18,23H,5,10-11,13,15-16H2,1-4H3,(H,28,30)
InChIKeyJDKAFULABOTJFV-UHFFFAOYSA-N
XLogP3.63
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282308
N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 129034940
tert-butyl 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylate
CID 135332775
(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-[5-[(1S)-1-hydroxyethyl]-4-(trifluoromethyl)pyrimidin-2-yl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 118282304
(8S)-N-[(4-ethylsulfonylphenyl)methyl]-7-[(4-methylcyclohexyl)methyl]-8-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine-3-carboxamide
CID 158590540
(7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylic acid
CID 126707940
2-chloro-4-methylpyrimidine;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-6-(4-methylpyrimidin-2-yl)-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-ethylsulfonylphenyl)methyl]-7-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridine-3-carboxamide;methane
CID 160650589
6-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-7-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 139452588
tert-butyl 5-[4-[(imidazo[1,2-a]pyridine-6-carbonylamino)methyl]phenyl]sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 90011983
ethyl 2-[3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 129035003
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate (CID 118274956) is tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C(=O)OC(C)(C)C)C3C2CCOC2)cc1.
What is the InChIKey of tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is JDKAFULABOTJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S/c1-5-36(32,33)21-8-6-17(7-9-21)13-28-24(30)19-12-20-15-29(25(31)35-26(2,3)4)23(22(20)27-14-19)18-10-11-34-16-18/h6-9,12,14,18,23H,5,10-11,13,15-16H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate?
tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 515.63 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-ethylsulfonylphenyl)methylcarbamoyl]-7-(oxolan-3-yl)-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 118274956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).