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

C33H37FN6O4 — CID 54596801

IUPAC2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN(C)CCOc1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H37FN6O4/c1-37(2)12-13-44-24-8-9-31(35-18-24)36-27-14-22(19-38(3)32(27)42)25-16-23(34)17-29(26(25)20-41)40-11-10-39-28-7-5-4-6-21(28)15-30(39)33(40)43/h8-9,14-19,41H,4-7,10-13,20H2,1-3H3,(H,35,36)
InChIKeySXLJWRCWGZBVSJ-UHFFFAOYSA-N
MW600.70 g/mol
LogP4.10
Rot. Bonds9

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

2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (PubChem CID 54596801) has the molecular formula C33H37FN6O4 and a molecular weight of 600.70 g/mol. Its IUPAC name is 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
PubChem CID54596801
Molecular FormulaC33H37FN6O4
Molecular Weight600.70 g/mol
Exact Mass600.29
IUPAC Name2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
SMILESCN(C)CCOc1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C33H37FN6O4/c1-37(2)12-13-44-24-8-9-31(35-18-24)36-27-14-22(19-38(3)32(27)42)25-16-23(34)17-29(26(25)20-41)40-11-10-39-28-7-5-4-6-21(28)15-30(39)33(40)43/h8-9,14-19,41H,4-7,10-13,20H2,1-3H3,(H,35,36)
InChIKeySXLJWRCWGZBVSJ-UHFFFAOYSA-N
XLogP4.10
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-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-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one (CID 54596801) is 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-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-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is CN(C)CCOc1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CCCC6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
The InChIKey is SXLJWRCWGZBVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O4/c1-37(2)12-13-44-24-8-9-31(35-18-24)36-27-14-22(19-38(3)32(27)42)25-16-23(34)17-29(26(25)20-41)40-11-10-39-28-7-5-4-6-21(28)15-30(39)33(40)43/h8-9,14-19,41H,4-7,10-13,20H2,1-3H3,(H,35,36).
What are the key properties of 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one?
2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one has a molecular weight of 600.70 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[5-[2-(dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 54596801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).