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

C40H46N10O8S — CID 155059795

IUPACN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C40H46N10O8S/c1-59(57,58)27-7-4-24(5-8-27)43-35-33(34(41)52)42-22-31(45-35)49-16-2-3-25(23-49)44-39(56)48-19-14-40(15-20-48)12-17-47(18-13-40)26-6-9-28-29(21-26)38(55)50(37(28)54)30-10-11-32(51)46-36(30)53/h4-9,21-22,25,30H,2-3,10-20,23H2,1H3,(H2,41,52)(H,43,45)(H,44,56)(H,46,51,53)/t25-,30?/m1/s1
InChIKeyRAARDOXVSRMSPW-GOWJNXQMSA-N
MW826.94 g/mol
LogP2.18
Rot. Bonds8

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

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide (PubChem CID 155059795) has the molecular formula C40H46N10O8S and a molecular weight of 826.94 g/mol. Its IUPAC name is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
PubChem CID155059795
Molecular FormulaC40H46N10O8S
Molecular Weight826.94 g/mol
Exact Mass826.32
IUPAC NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C40H46N10O8S/c1-59(57,58)27-7-4-24(5-8-27)43-35-33(34(41)52)42-22-31(45-35)49-16-2-3-25(23-49)44-39(56)48-19-14-40(15-20-48)12-17-47(18-13-40)26-6-9-28-29(21-26)38(55)50(37(28)54)30-10-11-32(51)46-36(30)53/h4-9,21-22,25,30H,2-3,10-20,23H2,1H3,(H2,41,52)(H,43,45)(H,44,56)(H,46,51,53)/t25-,30?/m1/s1
InChIKeyRAARDOXVSRMSPW-GOWJNXQMSA-N
XLogP2.18
TPSA237.41 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide (CID 155059795) is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCC5(CC4)CCN(c4ccc6c(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]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
The InChIKey is RAARDOXVSRMSPW-GOWJNXQMSA-N. The full InChI is InChI=1S/C40H46N10O8S/c1-59(57,58)27-7-4-24(5-8-27)43-35-33(34(41)52)42-22-31(45-35)49-16-2-3-25(23-49)44-39(56)48-19-14-40(15-20-48)12-17-47(18-13-40)26-6-9-28-29(21-26)38(55)50(37(28)54)30-10-11-32(51)46-36(30)53/h4-9,21-22,25,30H,2-3,10-20,23H2,1H3,(H2,41,52)(H,43,45)(H,44,56)(H,46,51,53)/t25-,30?/m1/s1.
What are the key properties of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide?
N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide has a molecular weight of 826.94 g/mol, XLogP of 2.18, 8 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]-9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carboxamide is sourced from PubChem (CID 155059795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).