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

C36H40FN5O3 — CID 58044179

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

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58044179) has the molecular formula C36H40FN5O3 and a molecular weight of 609.75 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 58044179
• Molecular Formula: C36H40FN5O3
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.31
• IUPAC Name: 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: CN1CCC(c2ccc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C36H40FN5O3/c1-39-11-9-23(10-12-39)25-7-8-29(38-20-25)16-26-15-27(21-40(2)35(26)44)30-18-28(37)19-33(31(30)22-43)42-14-13-41-32-6-4-3-5-24(32)17-34(41)36(42)45/h7-8,15,17-21,23,43H,3-6,9-14,16,22H2,1-2H3
• InChIKey: SGWHWODSADTPEK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58044179) is 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

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

The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN1CCC(c2ccc(Cc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1.

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

The InChIKey is SGWHWODSADTPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O3/c1-39-11-9-23(10-12-39)25-7-8-29(38-20-25)16-26-15-27(21-40(2)35(26)44)30-18-28(37)19-33(31(30)22-43)42-14-13-41-32-6-4-3-5-24(32)17-34(41)36(42)45/h7-8,15,17-21,23,43H,3-6,9-14,16,22H2,1-2H3.

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

2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 609.75 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58044179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).