tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate

C49H44ClN5O5S — CID 71143607

IUPACtert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(-c3cnc4c(n3)c(N3Cc5cccc(Cl)c5C3=O)cn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C49H44ClN5O5S/c1-48(2,3)60-47(57)53-28-26-39(27-29-53)61(58,59)38-24-22-33(23-25-38)41-30-51-45-44(52-41)42(54-31-34-14-13-21-40(50)43(34)46(54)56)32-55(45)49(35-15-7-4-8-16-35,36-17-9-5-10-18-36)37-19-11-6-12-20-37/h4-25,30,32,39H,26-29,31H2,1-3H3
InChIKeyGHBVOYWFZQUCRJ-UHFFFAOYSA-N
MW850.44 g/mol
LogP9.93
Rot. Bonds8

About tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 71143607) has the molecular formula C49H44ClN5O5S and a molecular weight of 850.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID71143607
Molecular FormulaC49H44ClN5O5S
Molecular Weight850.44 g/mol
Exact Mass849.28
IUPAC Nametert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(-c3cnc4c(n3)c(N3Cc5cccc(Cl)c5C3=O)cn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C49H44ClN5O5S/c1-48(2,3)60-47(57)53-28-26-39(27-29-53)61(58,59)38-24-22-33(23-25-38)41-30-51-45-44(52-41)42(54-31-34-14-13-21-40(50)43(34)46(54)56)32-55(45)49(35-15-7-4-8-16-35,36-17-9-5-10-18-36)37-19-11-6-12-20-37/h4-25,30,32,39H,26-29,31H2,1-3H3
InChIKeyGHBVOYWFZQUCRJ-UHFFFAOYSA-N
XLogP9.93
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.44
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate (CID 71143607) is tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(-c3cnc4c(n3)c(N3Cc5cccc(Cl)c5C3=O)cn4C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is GHBVOYWFZQUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44ClN5O5S/c1-48(2,3)60-47(57)53-28-26-39(27-29-53)61(58,59)38-24-22-33(23-25-38)41-30-51-45-44(52-41)42(54-31-34-14-13-21-40(50)43(34)46(54)56)32-55(45)49(35-15-7-4-8-16-35,36-17-9-5-10-18-36)37-19-11-6-12-20-37/h4-25,30,32,39H,26-29,31H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 850.44 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[7-(4-chloro-3-oxo-1H-isoindol-2-yl)-5-tritylpyrrolo[2,3-b]pyrazin-2-yl]phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 71143607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).