(1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C41H46N10O8S — CID 154681044

IUPAC(1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4[C@H]5CN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C41H46N10O8S/c1-60(58,59)26-7-4-22(5-8-26)44-37-35(36(42)53)43-18-32(46-37)49-14-2-3-23(19-49)45-39(55)34-29-20-50(21-30(29)34)24-12-15-48(16-13-24)25-6-9-27-28(17-25)41(57)51(40(27)56)31-10-11-33(52)47-38(31)54/h4-9,17-18,23-24,29-31,34H,2-3,10-16,19-21H2,1H3,(H2,42,53)(H,44,46)(H,45,55)(H,47,52,54)/t23-,29-,30+,31?,34?/m1/s1
InChIKeyVPHNVLJUOGWCIW-BOIPLMBDSA-N
MW838.95 g/mol
LogP1.06
Rot. Bonds10

About (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 154681044) has the molecular formula C41H46N10O8S and a molecular weight of 838.95 g/mol. Its IUPAC name is (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID154681044
Molecular FormulaC41H46N10O8S
Molecular Weight838.95 g/mol
Exact Mass838.32
IUPAC Name(1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4[C@H]5CN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C41H46N10O8S/c1-60(58,59)26-7-4-22(5-8-26)44-37-35(36(42)53)43-18-32(46-37)49-14-2-3-23(19-49)45-39(55)34-29-20-50(21-30(29)34)24-12-15-48(16-13-24)25-6-9-27-28(17-25)41(57)51(40(27)56)31-10-11-33(52)47-38(31)54/h4-9,17-18,23-24,29-31,34H,2-3,10-16,19-21H2,1H3,(H2,42,53)(H,44,46)(H,45,55)(H,47,52,54)/t23-,29-,30+,31?,34?/m1/s1
InChIKeyVPHNVLJUOGWCIW-BOIPLMBDSA-N
XLogP1.06
TPSA237.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.95
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 154681044) is (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4[C@H]5CN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)C3)cnc2C(N)=O)cc1.
What is the InChIKey of (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is VPHNVLJUOGWCIW-BOIPLMBDSA-N. The full InChI is InChI=1S/C41H46N10O8S/c1-60(58,59)26-7-4-22(5-8-26)44-37-35(36(42)53)43-18-32(46-37)49-14-2-3-23(19-49)45-39(55)34-29-20-50(21-30(29)34)24-12-15-48(16-13-24)25-6-9-27-28(17-25)41(57)51(40(27)56)31-10-11-33(52)47-38(31)54/h4-9,17-18,23-24,29-31,34H,2-3,10-16,19-21H2,1H3,(H2,42,53)(H,44,46)(H,45,55)(H,47,52,54)/t23-,29-,30+,31?,34?/m1/s1.
What are the key properties of (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 838.95 g/mol, XLogP of 1.06, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 154681044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).