[4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

C28H28N8O4 — CID 86684307

IUPAC[4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3nccnn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C28H28N8O4/c1-17(37)40-16-21-20(19-13-22(26(38)34(2)15-19)32-28-30-9-10-31-33-28)7-8-29-25(21)36-12-11-35-23-6-4-3-5-18(23)14-24(35)27(36)39/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,30,32,33)
InChIKeyRSOJWKBYXMRHMY-UHFFFAOYSA-N
MW540.58 g/mol
LogP2.78
Rot. Bonds6

About [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate

[4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (PubChem CID 86684307) has the molecular formula C28H28N8O4 and a molecular weight of 540.58 g/mol. Its IUPAC name is [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
PubChem CID86684307
Molecular FormulaC28H28N8O4
Molecular Weight540.58 g/mol
Exact Mass540.22
IUPAC Name[4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3nccnn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O
InChIInChI=1S/C28H28N8O4/c1-17(37)40-16-21-20(19-13-22(26(38)34(2)15-19)32-28-30-9-10-31-33-28)7-8-29-25(21)36-12-11-35-23-6-4-3-5-18(23)14-24(35)27(36)39/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,30,32,33)
InChIKeyRSOJWKBYXMRHMY-UHFFFAOYSA-N
XLogP2.78
TPSA137.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The IUPAC name of [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate (CID 86684307) is [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The canonical SMILES for [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3nccnn3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CCCC3)C1=O.
What is the InChIKey of [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
The InChIKey is RSOJWKBYXMRHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O4/c1-17(37)40-16-21-20(19-13-22(26(38)34(2)15-19)32-28-30-9-10-31-33-28)7-8-29-25(21)36-12-11-35-23-6-4-3-5-18(23)14-24(35)27(36)39/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,30,32,33).
What are the key properties of [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate?
[4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate has a molecular weight of 540.58 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-methyl-6-oxo-5-(1,2,4-triazin-3-ylamino)-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).