N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C43H50N10O8S — CID 154680915

IUPACN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CC5CCC(C4)N5C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C43H50N10O8S/c1-62(60,61)31-9-4-25(5-10-31)46-39-37(38(44)55)45-22-35(48-39)51-16-2-3-26(23-51)47-40(56)24-19-29-6-7-30(20-24)52(29)27-14-17-50(18-15-27)28-8-11-32-33(21-28)43(59)53(42(32)58)34-12-13-36(54)49-41(34)57/h4-5,8-11,21-22,24,26-27,29-30,34H,2-3,6-7,12-20,23H2,1H3,(H2,44,55)(H,46,48)(H,47,56)(H,49,54,57)/t24?,26-,29?,30?,34?/m1/s1
InChIKeyVRJWJLQCQAGJEA-HEPSRKTPSA-N
MW867.00 g/mol
LogP2.12
Rot. Bonds10

About N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 154680915) has the molecular formula C43H50N10O8S and a molecular weight of 867.00 g/mol. Its IUPAC name is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID154680915
Molecular FormulaC43H50N10O8S
Molecular Weight867.00 g/mol
Exact Mass866.35
IUPAC NameN-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CC5CCC(C4)N5C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1
InChIInChI=1S/C43H50N10O8S/c1-62(60,61)31-9-4-25(5-10-31)46-39-37(38(44)55)45-22-35(48-39)51-16-2-3-26(23-51)47-40(56)24-19-29-6-7-30(20-24)52(29)27-14-17-50(18-15-27)28-8-11-32-33(21-28)43(59)53(42(32)58)34-12-13-36(54)49-41(34)57/h4-5,8-11,21-22,24,26-27,29-30,34H,2-3,6-7,12-20,23H2,1H3,(H2,44,55)(H,46,48)(H,47,56)(H,49,54,57)/t24?,26-,29?,30?,34?/m1/s1
InChIKeyVRJWJLQCQAGJEA-HEPSRKTPSA-N
XLogP2.12
TPSA237.41 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.00
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-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]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 154680915) is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4CC5CCC(C4)N5C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C3)cnc2C(N)=O)cc1.
What is the InChIKey of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is VRJWJLQCQAGJEA-HEPSRKTPSA-N. The full InChI is InChI=1S/C43H50N10O8S/c1-62(60,61)31-9-4-25(5-10-31)46-39-37(38(44)55)45-22-35(48-39)51-16-2-3-26(23-51)47-40(56)24-19-29-6-7-30(20-24)52(29)27-14-17-50(18-15-27)28-8-11-32-33(21-28)43(59)53(42(32)58)34-12-13-36(54)49-41(34)57/h4-5,8-11,21-22,24,26-27,29-30,34H,2-3,6-7,12-20,23H2,1H3,(H2,44,55)(H,46,48)(H,47,56)(H,49,54,57)/t24?,26-,29?,30?,34?/m1/s1.
What are the key properties of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 867.00 g/mol, XLogP of 2.12, 10 rotatable bonds, 4 hydrogen bond donors, and 14 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]-8-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 154680915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).