N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide

C42H49N9O8S — CID 154680886

IUPACN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCC5(CC4)CCN(Cc4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C42H49N9O8S/c1-60(58,59)29-7-5-27(6-8-29)45-37-35(36(43)53)44-22-33(47-37)50-18-2-3-28(24-50)46-38(54)26-12-14-42(15-13-26)16-19-49(20-17-42)23-25-4-9-30-31(21-25)41(57)51(40(30)56)32-10-11-34(52)48-39(32)55/h4-9,21-22,26,28,32H,2-3,10-20,23-24H2,1H3,(H2,43,53)(H,45,47)(H,46,54)(H,48,52,55)/t28-,32?/m1/s1
InChIKeySROWYHIZIUFTJQ-MOFFZIGISA-N
MW839.98 g/mol
LogP2.68
Rot. Bonds10

About N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 154680886) has the molecular formula C42H49N9O8S and a molecular weight of 839.98 g/mol. Its IUPAC name is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID154680886
Molecular FormulaC42H49N9O8S
Molecular Weight839.98 g/mol
Exact Mass839.34
IUPAC NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCC5(CC4)CCN(Cc4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C42H49N9O8S/c1-60(58,59)29-7-5-27(6-8-29)45-37-35(36(43)53)44-22-33(47-37)50-18-2-3-28(24-50)46-38(54)26-12-14-42(15-13-26)16-19-49(20-17-42)23-25-4-9-30-31(21-25)41(57)51(40(30)56)32-10-11-34(52)48-39(32)55/h4-9,21-22,26,28,32H,2-3,10-20,23-24H2,1H3,(H2,43,53)(H,45,47)(H,46,54)(H,48,52,55)/t28-,32?/m1/s1
InChIKeySROWYHIZIUFTJQ-MOFFZIGISA-N
XLogP2.68
TPSA234.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.98
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide 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 N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 154680886) is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCC5(CC4)CCN(Cc4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1.
What is the InChIKey of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is SROWYHIZIUFTJQ-MOFFZIGISA-N. The full InChI is InChI=1S/C42H49N9O8S/c1-60(58,59)29-7-5-27(6-8-29)45-37-35(36(43)53)44-22-33(47-37)50-18-2-3-28(24-50)46-38(54)26-12-14-42(15-13-26)16-19-49(20-17-42)23-25-4-9-30-31(21-25)41(57)51(40(30)56)32-10-11-34(52)48-39(32)55/h4-9,21-22,26,28,32H,2-3,10-20,23-24H2,1H3,(H2,43,53)(H,45,47)(H,46,54)(H,48,52,55)/t28-,32?/m1/s1.
What are the key properties of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide?
N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 839.98 g/mol, XLogP of 2.68, 10 rotatable bonds, 4 hydrogen bond donors, and 13 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]-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 154680886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).