9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

C20H20N4O4 — CID 54681838

IUPAC9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)n1c(=O)c(O)c2n(c1=O)CCN(Cc1cc3ccccc3cn1)C2=O
InChIInChI=1S/C20H20N4O4/c1-12(2)24-19(27)17(25)16-18(26)22(7-8-23(16)20(24)28)11-15-9-13-5-3-4-6-14(13)10-21-15/h3-6,9-10,12,25H,7-8,11H2,1-2H3
InChIKeyZYFRZVBLVFHWEX-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.50
Rot. Bonds3

About 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione

9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (PubChem CID 54681838) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.

Molecular Properties

Compound Name9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
PubChem CID54681838
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
SMILESCC(C)n1c(=O)c(O)c2n(c1=O)CCN(Cc1cc3ccccc3cn1)C2=O
InChIInChI=1S/C20H20N4O4/c1-12(2)24-19(27)17(25)16-18(26)22(7-8-23(16)20(24)28)11-15-9-13-5-3-4-6-14(13)10-21-15/h3-6,9-10,12,25H,7-8,11H2,1-2H3
InChIKeyZYFRZVBLVFHWEX-UHFFFAOYSA-N
XLogP1.50
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The IUPAC name of 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione (CID 54681838) is 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione.
What is the SMILES notation for 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The canonical SMILES for 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is CC(C)n1c(=O)c(O)c2n(c1=O)CCN(Cc1cc3ccccc3cn1)C2=O.
What is the InChIKey of 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
The InChIKey is ZYFRZVBLVFHWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-12(2)24-19(27)17(25)16-18(26)22(7-8-23(16)20(24)28)11-15-9-13-5-3-4-6-14(13)10-21-15/h3-6,9-10,12,25H,7-8,11H2,1-2H3.
What are the key properties of 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione?
9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione has a molecular weight of 380.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2-(isoquinolin-3-ylmethyl)-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione is sourced from PubChem (CID 54681838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).