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

C30H33N5O4 — CID 58044063

IUPAC2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Cc2ccn(CCO)n2)c1=O
InChIInChI=1S/C30H33N5O4/c1-32-18-22(15-21(29(32)38)16-23-9-10-33(31-23)13-14-36)24-6-4-8-27(25(24)19-37)35-12-11-34-26-7-3-2-5-20(26)17-28(34)30(35)39/h4,6,8-10,15,17-18,36-37H,2-3,5,7,11-14,16,19H2,1H3
InChIKeyXFXUOXHWNMUDAD-UHFFFAOYSA-N
MW527.63 g/mol
LogP2.66
Rot. Bonds7

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

2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 58044063) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID58044063
Molecular FormulaC30H33N5O4
Molecular Weight527.63 g/mol
Exact Mass527.25
IUPAC Name2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Cc2ccn(CCO)n2)c1=O
InChIInChI=1S/C30H33N5O4/c1-32-18-22(15-21(29(32)38)16-23-9-10-33(31-23)13-14-36)24-6-4-8-27(25(24)19-37)35-12-11-34-26-7-3-2-5-20(26)17-28(34)30(35)39/h4,6,8-10,15,17-18,36-37H,2-3,5,7,11-14,16,19H2,1H3
InChIKeyXFXUOXHWNMUDAD-UHFFFAOYSA-N
XLogP2.66
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 58044063) is 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Cc2ccn(CCO)n2)c1=O.
What is the InChIKey of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is XFXUOXHWNMUDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-32-18-22(15-21(29(32)38)16-23-9-10-33(31-23)13-14-36)24-6-4-8-27(25(24)19-37)35-12-11-34-26-7-3-2-5-20(26)17-28(34)30(35)39/h4,6,8-10,15,17-18,36-37H,2-3,5,7,11-14,16,19H2,1H3.
What are the key properties of 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 527.63 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[1-(2-hydroxyethyl)pyrazol-3-yl]methyl]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 58044063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).