(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone

C15H21N3O2 — CID 81095354

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H21N3O2/c1-11-8-17-13(9-16-11)14(19)18-7-6-15(20)5-3-2-4-12(15)10-18/h8-9,12,20H,2-7,10H2,1H3
InChIKeyVGZIDUMXEWOEGQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.55
Rot. Bonds1

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone (PubChem CID 81095354) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
PubChem CID81095354
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCC3(O)CCCCC3C2)cn1
InChIInChI=1S/C15H21N3O2/c1-11-8-17-13(9-16-11)14(19)18-7-6-15(20)5-3-2-4-12(15)10-18/h8-9,12,20H,2-7,10H2,1H3
InChIKeyVGZIDUMXEWOEGQ-UHFFFAOYSA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone (CID 81095354) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCC3(O)CCCCC3C2)cn1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone?
The InChIKey is VGZIDUMXEWOEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-11-8-17-13(9-16-11)14(19)18-7-6-15(20)5-3-2-4-12(15)10-18/h8-9,12,20H,2-7,10H2,1H3.
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone has a molecular weight of 275.35 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 81095354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).