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

C29H31N5O4 — CID 58044162

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

2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58044162) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• PubChem CID: 58044162
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
• SMILES: COc1cc(Cc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)[nH]n1
• InChI: InChI=1S/C29H31N5O4/c1-32-16-20(12-19(28(32)36)13-21-15-27(38-2)31-30-21)22-7-5-9-25(23(22)17-35)34-11-10-33-24-8-4-3-6-18(24)14-26(33)29(34)37/h5,7,9,12,14-16,35H,3-4,6,8,10-11,13,17H2,1-2H3,(H,30,31)
• InChIKey: FYCDDVUHTYXFEK-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58044162) is 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-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-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is COc1cc(Cc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)[nH]n1.

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

The InChIKey is FYCDDVUHTYXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-32-16-20(12-19(28(32)36)13-21-15-27(38-2)31-30-21)22-7-5-9-25(23(22)17-35)34-11-10-33-24-8-4-3-6-18(24)14-26(33)29(34)37/h5,7,9,12,14-16,35H,3-4,6,8,10-11,13,17H2,1-2H3,(H,30,31).

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

2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 513.60 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(hydroxymethyl)-3-[5-[(3-methoxy-1H-pyrazol-5-yl)methyl]-1-methyl-6-oxo-3-pyridinyl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58044162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).