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

C29H32N6O3 — CID 54596871

IUPAC2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCc1cc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)n[nH]1
InChIInChI=1S/C29H32N6O3/c1-3-20-15-27(32-31-20)30-23-13-19(16-33(2)28(23)37)21-8-6-10-25(22(21)17-36)35-12-11-34-24-9-5-4-7-18(24)14-26(34)29(35)38/h6,8,10,13-16,36H,3-5,7,9,11-12,17H2,1-2H3,(H2,30,31,32)
InChIKeyAMLYLIDULOETGF-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.91
Rot. Bonds6

About 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596871) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596871
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCCc1cc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)n[nH]1
InChIInChI=1S/C29H32N6O3/c1-3-20-15-27(32-31-20)30-23-13-19(16-33(2)28(23)37)21-8-6-10-25(22(21)17-36)35-12-11-34-24-9-5-4-7-18(24)14-26(34)29(35)38/h6,8,10,13-16,36H,3-5,7,9,11-12,17H2,1-2H3,(H2,30,31,32)
InChIKeyAMLYLIDULOETGF-UHFFFAOYSA-N
XLogP3.91
TPSA108.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596871) is 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CCc1cc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)n[nH]1.
What is the InChIKey of 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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 AMLYLIDULOETGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-3-20-15-27(32-31-20)30-23-13-19(16-33(2)28(23)37)21-8-6-10-25(22(21)17-36)35-12-11-34-24-9-5-4-7-18(24)14-26(34)29(35)38/h6,8,10,13-16,36H,3-5,7,9,11-12,17H2,1-2H3,(H2,30,31,32).
What are the key properties of 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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-[(5-ethyl-1H-pyrazol-3-yl)amino]-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 512.61 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(5-ethyl-1H-pyrazol-3-yl)amino]-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 54596871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).