3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

C27H36N4O5S — CID 160520062

About 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one

3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (PubChem CID 160520062) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• PubChem CID: 160520062
• Molecular Formula: C27H36N4O5S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.24
• IUPAC Name: 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one
• SMILES: CCS(=O)(=O)N1CCC(C(C)c2c(C)c(C(=O)CCc3c(OC)cc(C)[nH]c3=O)n3ccncc23)CC1
• InChI: InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-12-9-20(10-13-30)18(3)25-19(4)26(31-14-11-28-16-22(25)31)23(32)8-7-21-24(36-5)15-17(2)29-27(21)33/h11,14-16,18,20H,6-10,12-13H2,1-5H3,(H,29,33)
• InChIKey: YWHRNKLCDDNPMU-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The IUPAC name of 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one (CID 160520062) is 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one.

What is the SMILES notation for 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The canonical SMILES for 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is CCS(=O)(=O)N1CCC(C(C)c2c(C)c(C(=O)CCc3c(OC)cc(C)[nH]c3=O)n3ccncc23)CC1.

What is the InChIKey of 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

The InChIKey is YWHRNKLCDDNPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-6-37(34,35)30-12-9-20(10-13-30)18(3)25-19(4)26(31-14-11-28-16-22(25)31)23(32)8-7-21-24(36-5)15-17(2)29-27(21)33/h11,14-16,18,20H,6-10,12-13H2,1-5H3,(H,29,33).

What are the key properties of 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one?

3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one has a molecular weight of 528.68 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[8-[1-(1-ethylsulfonylpiperidin-4-yl)ethyl]-7-methylpyrrolo[1,2-a]pyrazin-6-yl]-3-oxopropyl]-4-methoxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 160520062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).