2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

C28H28N6O3 — CID 161197909

About 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one

2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 161197909) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 161197909
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Cc2ccncn2)c1=O
• InChI: InChI=1S/C28H28N6O3/c1-32-15-23(31-22(27(32)36)14-19-9-10-29-17-30-19)20-6-4-8-25(21(20)16-35)34-12-11-33-24-7-3-2-5-18(24)13-26(33)28(34)37/h4,6,8-10,13,15,17,35H,2-3,5,7,11-12,14,16H2,1H3
• InChIKey: UUOZWEUMPGTMCC-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 106.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 161197909) is 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)nc(Cc2ccncn2)c1=O.

What is the InChIKey of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The InChIKey is UUOZWEUMPGTMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-32-15-23(31-22(27(32)36)14-19-9-10-29-17-30-19)20-6-4-8-25(21(20)16-35)34-12-11-33-24-7-3-2-5-18(24)13-26(33)28(34)37/h4,6,8-10,13,15,17,35H,2-3,5,7,11-12,14,16H2,1H3.

What are the key properties of 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 496.57 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hydroxymethyl)-3-[4-methyl-5-oxo-6-(pyrimidin-4-ylmethyl)pyrazin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 161197909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).