12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

C19H21N5O3S — CID 90636046

About 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one

12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (PubChem CID 90636046) has the molecular formula C19H21N5O3S and a molecular weight of 399.48 g/mol. Its IUPAC name is 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

Molecular Properties

• Compound Name: 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
• PubChem CID: 90636046
• Molecular Formula: C19H21N5O3S
• Molecular Weight: 399.48 g/mol
• Exact Mass: 399.14
• IUPAC Name: 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
• SMILES: O=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCC(Oc2cnccn2)C1
• InChI: InChI=1S/C19H21N5O3S/c25-17(23-7-4-13(10-23)27-16-9-20-5-6-21-16)8-12-11-28-19-22-15-3-1-2-14(15)18(26)24(12)19/h5-6,9,12-13H,1-4,7-8,10-11H2
• InChIKey: MMLMJXLWUVZEFF-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 90.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.48
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?

The IUPAC name of 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one (CID 90636046) is 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one.

What is the SMILES notation for 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?

The canonical SMILES for 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is O=C(CC1CSc2nc3c(c(=O)n21)CCC3)N1CCC(Oc2cnccn2)C1.

What is the InChIKey of 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?

The InChIKey is MMLMJXLWUVZEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S/c25-17(23-7-4-13(10-23)27-16-9-20-5-6-21-16)8-12-11-28-19-22-15-3-1-2-14(15)18(26)24(12)19/h5-6,9,12-13H,1-4,7-8,10-11H2.

What are the key properties of 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one?

12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one has a molecular weight of 399.48 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-oxo-2-(3-pyrazin-2-yloxypyrrolidin-1-yl)ethyl]-10-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one is sourced from PubChem (CID 90636046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).