5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide

C70H76N12O11S5 — CID 158054122

IUPAC5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(=O)(=O)C2=NCc3ncccc32)cc1.CC(NS(=O)(=O)C1=NCc2ncccc21)c1ccc(-c2ccccc2)cc1.CS(=O)(=O)C1CCN(S(=O)(=O)C2=NCc3ncccc32)C1.O=S(=O)(C1=NCc2ncccc21)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H19N3O2S.C19H23N3O3S.C18H19N3O2S.C12H15N3O4S2/c1-15(16-9-11-18(12-10-16)17-6-3-2-4-7-17)24-27(25,26)21-19-8-5-13-22-20(19)14-23-21;1-19(2,3)14-6-8-15(9-7-14)25-12-11-22-26(23,24)18-16-5-4-10-20-17(16)13-21-18;22-24(23,18-16-7-4-9-19-17(16)12-20-18)21-10-8-15(13-21)11-14-5-2-1-3-6-14;1-20(16,17)9-4-6-15(8-9)21(18,19)12-10-3-2-5-13-11(10)7-14-12/h2-13,15,24H,14H2,1H3;4-10,22H,11-13H2,1-3H3;1-7,9,15H,8,10-13H2;2-3,5,9H,4,6-8H2,1H3
InChIKeyFJVJVMIDSRTIOX-UHFFFAOYSA-N
MW1421.79 g/mol
LogP8.35
Rot. Bonds14

About 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide

5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide (PubChem CID 158054122) has the molecular formula C70H76N12O11S5 and a molecular weight of 1421.79 g/mol. Its IUPAC name is 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound Name5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
PubChem CID158054122
Molecular FormulaC70H76N12O11S5
Molecular Weight1421.79 g/mol
Exact Mass1420.44
IUPAC Name5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
SMILESCC(C)(C)c1ccc(OCCNS(=O)(=O)C2=NCc3ncccc32)cc1.CC(NS(=O)(=O)C1=NCc2ncccc21)c1ccc(-c2ccccc2)cc1.CS(=O)(=O)C1CCN(S(=O)(=O)C2=NCc3ncccc32)C1.O=S(=O)(C1=NCc2ncccc21)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H19N3O2S.C19H23N3O3S.C18H19N3O2S.C12H15N3O4S2/c1-15(16-9-11-18(12-10-16)17-6-3-2-4-7-17)24-27(25,26)21-19-8-5-13-22-20(19)14-23-21;1-19(2,3)14-6-8-15(9-7-14)25-12-11-22-26(23,24)18-16-5-4-10-20-17(16)13-21-18;22-24(23,18-16-7-4-9-19-17(16)12-20-18)21-10-8-15(13-21)11-14-5-2-1-3-6-14;1-20(16,17)9-4-6-15(8-9)21(18,19)12-10-3-2-5-13-11(10)7-14-12/h2-13,15,24H,14H2,1H3;4-10,22H,11-13H2,1-3H3;1-7,9,15H,8,10-13H2;2-3,5,9H,4,6-8H2,1H3
InChIKeyFJVJVMIDSRTIOX-UHFFFAOYSA-N
XLogP8.35
TPSA311.47 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.79
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide with MolForge

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Related Compounds

Bis(3,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine);2-ethyl-4,4-difluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-fluoro-3-methyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;1-methyl-3-(4-propan-2-ylphenoxy)pyrrolidine;bis(3-methyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine);4-methyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol;1-methyl-4-[(5-propan-2-yl-2-pyridinyl)methyl]piperazine;3-methylsulfonyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;1-[(5-propan-2-yl-2-pyridinyl)methyl]-4-propylpiperazine
CID 158647387
Bis(3,3-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine);1,2-dimethyl-4-[(5-propan-2-yl-2-pyridinyl)methyl]piperazine;2-ethyl-4,4-difluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-fluoro-3-methyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;3-fluoro-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;1-methyl-3-(4-propan-2-ylphenoxy)pyrrolidine;3-methyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine;4-methyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-ol;2-methyl-4-[(5-propan-2-yl-2-pyridinyl)methyl]-1-propylpiperazine;3-methylsulfonyl-1-[(4-propan-2-ylphenyl)methyl]pyrrolidine
CID 159312991
N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-(2-tert-butylsulfanylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
CID 157382032
5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[[4-(4-fluorophenoxy)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine
CID 159768317
N-[(4-tert-butylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R,3R)-1,3-dihydroxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3R)-1-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)pyrrolidin-3-yl]acetamide
CID 160141161
N-[[4-(4-fluorophenoxy)phenyl]methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[2-(4-fluorophenyl)sulfanylethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;(1R,4R)-5-(7H-pyrrolo[3,4-b]pyridin-5-ylsulfonyl)-2-oxa-5-azabicyclo[2.2.1]heptane;N-[2-[(2,4,6-trimethylphenyl)methylsulfanyl]ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
CID 161620538
N-[(2R)-4-(4-hydroxy-3-methoxyphenyl)butan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(3-methylphenyl)methyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;N-[(2R)-1-phenylmethoxybutan-2-yl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
CID 161813742

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
The IUPAC name of 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide (CID 158054122) is 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
The canonical SMILES for 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide is CC(C)(C)c1ccc(OCCNS(=O)(=O)C2=NCc3ncccc32)cc1.CC(NS(=O)(=O)C1=NCc2ncccc21)c1ccc(-c2ccccc2)cc1.CS(=O)(=O)C1CCN(S(=O)(=O)C2=NCc3ncccc32)C1.O=S(=O)(C1=NCc2ncccc21)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
The InChIKey is FJVJVMIDSRTIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S.C19H23N3O3S.C18H19N3O2S.C12H15N3O4S2/c1-15(16-9-11-18(12-10-16)17-6-3-2-4-7-17)24-27(25,26)21-19-8-5-13-22-20(19)14-23-21;1-19(2,3)14-6-8-15(9-7-14)25-12-11-22-26(23,24)18-16-5-4-10-20-17(16)13-21-18;22-24(23,18-16-7-4-9-19-17(16)12-20-18)21-10-8-15(13-21)11-14-5-2-1-3-6-14;1-20(16,17)9-4-6-15(8-9)21(18,19)12-10-3-2-5-13-11(10)7-14-12/h2-13,15,24H,14H2,1H3;4-10,22H,11-13H2,1-3H3;1-7,9,15H,8,10-13H2;2-3,5,9H,4,6-8H2,1H3.
What are the key properties of 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide?
5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide has a molecular weight of 1421.79 g/mol, XLogP of 8.35, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[2-(4-tert-butylphenoxy)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide;5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-7H-pyrrolo[3,4-b]pyridine;N-[1-(4-phenylphenyl)ethyl]-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 158054122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).