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]-3-azaspiro[5.5]undecane-9-carboxamide

C41H47N9O8S — CID 154680972

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]-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C41H47N9O8S/c1-59(57,58)28-7-4-25(5-8-28)44-36-34(35(42)52)43-22-32(46-36)49-18-2-3-26(23-49)45-37(53)24-12-14-41(15-13-24)16-19-48(20-17-41)27-6-9-29-30(21-27)40(56)50(39(29)55)31-10-11-33(51)47-38(31)54/h4-9,21-22,24,26,31H,2-3,10-20,23H2,1H3,(H2,42,52)(H,44,46)(H,45,53)(H,47,51,54)/t26-,31?/m1/s1
InChIKeyFPFSNIWQYSTHRW-SYQKMTEESA-N
MW825.95 g/mol
LogP2.69
Rot. Bonds9

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]-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]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 154680972) has the molecular formula C41H47N9O8S and a molecular weight of 825.95 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]-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]-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID154680972
Molecular FormulaC41H47N9O8S
Molecular Weight825.95 g/mol
Exact Mass825.33
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]-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCC5(CC4)CCN(c4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC5)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C41H47N9O8S/c1-59(57,58)28-7-4-25(5-8-28)44-36-34(35(42)52)43-22-32(46-36)49-18-2-3-26(23-49)45-37(53)24-12-14-41(15-13-24)16-19-48(20-17-41)27-6-9-29-30(21-27)40(56)50(39(29)55)31-10-11-33(51)47-38(31)54/h4-9,21-22,24,26,31H,2-3,10-20,23H2,1H3,(H2,42,52)(H,44,46)(H,45,53)(H,47,51,54)/t26-,31?/m1/s1
InChIKeyFPFSNIWQYSTHRW-SYQKMTEESA-N
XLogP2.69
TPSA234.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.95
LogP ≤ 52.69
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]-3-azaspiro[5.5]undecane-9-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]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-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]-3-azaspiro[5.5]undecane-9-carboxamide (CID 154680972) 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]-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]-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]-3-azaspiro[5.5]undecane-9-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CCC5(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]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is FPFSNIWQYSTHRW-SYQKMTEESA-N. The full InChI is InChI=1S/C41H47N9O8S/c1-59(57,58)28-7-4-25(5-8-28)44-36-34(35(42)52)43-22-32(46-36)49-18-2-3-26(23-49)45-37(53)24-12-14-41(15-13-24)16-19-48(20-17-41)27-6-9-29-30(21-27)40(56)50(39(29)55)31-10-11-33(51)47-38(31)54/h4-9,21-22,24,26,31H,2-3,10-20,23H2,1H3,(H2,42,52)(H,44,46)(H,45,53)(H,47,51,54)/t26-,31?/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]-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]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 825.95 g/mol, XLogP of 2.69, 9 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]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 154680972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).