5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C30H34N6O3S — CID 71143647

IUPAC5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCC(N(C)C)CC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C30H34N6O3S/c1-19(2)40(38,39)24-8-5-20(6-9-24)26-16-31-29-28(33-26)27(17-32-29)36-18-21-15-23(7-10-25(21)30(36)37)35-13-11-22(12-14-35)34(3)4/h5-10,15-17,19,22H,11-14,18H2,1-4H3,(H,31,32)
InChIKeyXEXDXNBONQXSQM-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.50
Rot. Bonds6

About 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143647) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143647
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCC(N(C)C)CC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C30H34N6O3S/c1-19(2)40(38,39)24-8-5-20(6-9-24)26-16-31-29-28(33-26)27(17-32-29)36-18-21-15-23(7-10-25(21)30(36)37)35-13-11-22(12-14-35)34(3)4/h5-10,15-17,19,22H,11-14,18H2,1-4H3,(H,31,32)
InChIKeyXEXDXNBONQXSQM-UHFFFAOYSA-N
XLogP4.50
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143647) is 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(N6CCC(N(C)C)CC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is XEXDXNBONQXSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-19(2)40(38,39)24-8-5-20(6-9-24)26-16-31-29-28(33-26)27(17-32-29)36-18-21-15-23(7-10-25(21)30(36)37)35-13-11-22(12-14-35)34(3)4/h5-10,15-17,19,22H,11-14,18H2,1-4H3,(H,31,32).
What are the key properties of 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 558.71 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(dimethylamino)piperidin-1-yl]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).