N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C44H52N10O8S — CID 154681041

IUPACN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CC5CCC(C4)N5CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C44H52N10O8S/c1-63(61,62)32-9-4-27(5-10-32)47-40-38(39(45)56)46-22-36(49-40)52-16-2-3-28(24-52)48-41(57)26-19-30-6-7-31(20-26)53(30)23-25-14-17-51(18-15-25)29-8-11-33-34(21-29)44(60)54(43(33)59)35-12-13-37(55)50-42(35)58/h4-5,8-11,21-22,25-26,28,30-31,35H,2-3,6-7,12-20,23-24H2,1H3,(H2,45,56)(H,47,49)(H,48,57)(H,50,55,58)/t26?,28-,30?,31?,35?/m1/s1
InChIKeyPNJRXGYVLSNVBM-QYLUZOHVSA-N
MW881.03 g/mol
LogP2.37
Rot. Bonds11

About N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 154681041) has the molecular formula C44H52N10O8S and a molecular weight of 881.03 g/mol. Its IUPAC name is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID154681041
Molecular FormulaC44H52N10O8S
Molecular Weight881.03 g/mol
Exact Mass880.37
IUPAC NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CC5CCC(C4)N5CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C44H52N10O8S/c1-63(61,62)32-9-4-27(5-10-32)47-40-38(39(45)56)46-22-36(49-40)52-16-2-3-28(24-52)48-41(57)26-19-30-6-7-31(20-26)53(30)23-25-14-17-51(18-15-25)29-8-11-33-34(21-29)44(60)54(43(33)59)35-12-13-37(55)50-42(35)58/h4-5,8-11,21-22,25-26,28,30-31,35H,2-3,6-7,12-20,23-24H2,1H3,(H2,45,56)(H,47,49)(H,48,57)(H,50,55,58)/t26?,28-,30?,31?,35?/m1/s1
InChIKeyPNJRXGYVLSNVBM-QYLUZOHVSA-N
XLogP2.37
TPSA237.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.03
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 154681041) is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CC5CCC(C4)N5CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is PNJRXGYVLSNVBM-QYLUZOHVSA-N. The full InChI is InChI=1S/C44H52N10O8S/c1-63(61,62)32-9-4-27(5-10-32)47-40-38(39(45)56)46-22-36(49-40)52-16-2-3-28(24-52)48-41(57)26-19-30-6-7-31(20-26)53(30)23-25-14-17-51(18-15-25)29-8-11-33-34(21-29)44(60)54(43(33)59)35-12-13-37(55)50-42(35)58/h4-5,8-11,21-22,25-26,28,30-31,35H,2-3,6-7,12-20,23-24H2,1H3,(H2,45,56)(H,47,49)(H,48,57)(H,50,55,58)/t26?,28-,30?,31?,35?/m1/s1.
What are the key properties of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 881.03 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 154681041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).