3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

C39H45N11O6 — CID 146558517

IUPAC3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CCN(C4CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6O)C7=O)C4)C5)n3)C2)C1=O
InChIInChI=1S/C39H45N11O6/c1-45-13-14-49(39(45)56)26-3-2-11-47(19-26)31-17-41-33(34(40)52)35(43-31)42-24-5-4-23-18-46(12-10-22(23)15-24)27-20-48(21-27)25-6-7-28-29(16-25)38(55)50(37(28)54)30-8-9-32(51)44-36(30)53/h4-7,15-17,26-27,30,36,53H,2-3,8-14,18-21H2,1H3,(H2,40,52)(H,42,43)(H,44,51)/t26-,30?,36?/m1/s1
InChIKeyAGEIHNIDUOJRIA-DSEFKAHNSA-N
MW763.86 g/mol
LogP1.10
Rot. Bonds8

About 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide

3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (PubChem CID 146558517) has the molecular formula C39H45N11O6 and a molecular weight of 763.86 g/mol. Its IUPAC name is 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
PubChem CID146558517
Molecular FormulaC39H45N11O6
Molecular Weight763.86 g/mol
Exact Mass763.36
IUPAC Name3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
SMILESCN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CCN(C4CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6O)C7=O)C4)C5)n3)C2)C1=O
InChIInChI=1S/C39H45N11O6/c1-45-13-14-49(39(45)56)26-3-2-11-47(19-26)31-17-41-33(34(40)52)35(43-31)42-24-5-4-23-18-46(12-10-22(23)15-24)27-20-48(21-27)25-6-7-28-29(16-25)38(55)50(37(28)54)30-8-9-32(51)44-36(30)53/h4-7,15-17,26-27,30,36,53H,2-3,8-14,18-21H2,1H3,(H2,40,52)(H,42,43)(H,44,51)/t26-,30?,36?/m1/s1
InChIKeyAGEIHNIDUOJRIA-DSEFKAHNSA-N
XLogP1.10
TPSA200.88 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.86
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide (CID 146558517) is 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is CN1CCN([C@@H]2CCCN(c3cnc(C(N)=O)c(Nc4ccc5c(c4)CCN(C4CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6O)C7=O)C4)C5)n3)C2)C1=O.
What is the InChIKey of 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
The InChIKey is AGEIHNIDUOJRIA-DSEFKAHNSA-N. The full InChI is InChI=1S/C39H45N11O6/c1-45-13-14-49(39(45)56)26-3-2-11-47(19-26)31-17-41-33(34(40)52)35(43-31)42-24-5-4-23-18-46(12-10-22(23)15-24)27-20-48(21-27)25-6-7-28-29(16-25)38(55)50(37(28)54)30-8-9-32(51)44-36(30)53/h4-7,15-17,26-27,30,36,53H,2-3,8-14,18-21H2,1H3,(H2,40,52)(H,42,43)(H,44,51)/t26-,30?,36?/m1/s1.
What are the key properties of 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide?
3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 763.86 g/mol, XLogP of 1.10, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146558517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).