N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C40H46N10O8S — CID 154680949

IUPACN-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)N4CCC5(CCN(Cc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C40H46N10O8S/c1-59(57,58)27-7-5-25(6-8-27)43-35-33(34(41)52)42-20-31(45-35)49-15-2-3-26(22-49)44-39(56)48-17-13-40(14-18-48)12-16-47(23-40)21-24-4-9-28-29(19-24)38(55)50(37(28)54)30-10-11-32(51)46-36(30)53/h4-9,19-20,26,30H,2-3,10-18,21-23H2,1H3,(H2,41,52)(H,43,45)(H,44,56)(H,46,51,53)
InChIKeyAUVSCQJSKKIOKQ-UHFFFAOYSA-N
MW826.94 g/mol
LogP1.79
Rot. Bonds9

About N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 154680949) has the molecular formula C40H46N10O8S and a molecular weight of 826.94 g/mol. Its IUPAC name is N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID154680949
Molecular FormulaC40H46N10O8S
Molecular Weight826.94 g/mol
Exact Mass826.32
IUPAC NameN-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)N4CCC5(CCN(Cc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C40H46N10O8S/c1-59(57,58)27-7-5-25(6-8-27)43-35-33(34(41)52)42-20-31(45-35)49-15-2-3-26(22-49)44-39(56)48-17-13-40(14-18-48)12-16-47(23-40)21-24-4-9-28-29(19-24)38(55)50(37(28)54)30-10-11-32(51)46-36(30)53/h4-9,19-20,26,30H,2-3,10-18,21-23H2,1H3,(H2,41,52)(H,43,45)(H,44,56)(H,46,51,53)
InChIKeyAUVSCQJSKKIOKQ-UHFFFAOYSA-N
XLogP1.79
TPSA237.41 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 154680949) is N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCCC(NC(=O)N4CCC5(CCN(Cc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is AUVSCQJSKKIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N10O8S/c1-59(57,58)27-7-5-25(6-8-27)43-35-33(34(41)52)42-20-31(45-35)49-15-2-3-26(22-49)44-39(56)48-17-13-40(14-18-48)12-16-47(23-40)21-24-4-9-28-29(19-24)38(55)50(37(28)54)30-10-11-32(51)46-36(30)53/h4-9,19-20,26,30H,2-3,10-18,21-23H2,1H3,(H2,41,52)(H,43,45)(H,44,56)(H,46,51,53).
What are the key properties of N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?
N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 826.94 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 154680949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).