6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione

C12H18N4O3 — CID 81103963

IUPAC6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(N2CCC3(O)CCCCC3C2)c(=O)[nH]1
InChIInChI=1S/C12H18N4O3/c17-10-9(14-15-11(18)13-10)16-6-5-12(19)4-2-1-3-8(12)7-16/h8,19H,1-7H2,(H2,13,15,17,18)
InChIKeyWJPFCIQXVPAYMS-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.41
Rot. Bonds1

About 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione

6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione (PubChem CID 81103963) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
PubChem CID81103963
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(N2CCC3(O)CCCCC3C2)c(=O)[nH]1
InChIInChI=1S/C12H18N4O3/c17-10-9(14-15-11(18)13-10)16-6-5-12(19)4-2-1-3-8(12)7-16/h8,19H,1-7H2,(H2,13,15,17,18)
InChIKeyWJPFCIQXVPAYMS-UHFFFAOYSA-N
XLogP-0.41
TPSA102.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione (CID 81103963) is 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(N2CCC3(O)CCCCC3C2)c(=O)[nH]1.
What is the InChIKey of 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is WJPFCIQXVPAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c17-10-9(14-15-11(18)13-10)16-6-5-12(19)4-2-1-3-8(12)7-16/h8,19H,1-7H2,(H2,13,15,17,18).
What are the key properties of 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione?
6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 266.30 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 81103963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).