5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C26H27N9O2 — CID 11249001

IUPAC5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)21-6-3-11-36-21)34-10-9-33-14-17(7-8-20(33)15-34)16-37-22-12-18-4-1-2-5-19(18)13-28-22/h1-6,11-13,17,20H,7-10,14-16H2,(H2,27,29,30,31,32)/t17-,20-/m0/s1
InChIKeyVYFAKYCVMRPFBH-PXNSSMCTSA-N
MW497.56 g/mol
LogP2.89
Rot. Bonds5

About 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11249001) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11249001
Molecular FormulaC26H27N9O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESNc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)21-6-3-11-36-21)34-10-9-33-14-17(7-8-20(33)15-34)16-37-22-12-18-4-1-2-5-19(18)13-28-22/h1-6,11-13,17,20H,7-10,14-16H2,(H2,27,29,30,31,32)/t17-,20-/m0/s1
InChIKeyVYFAKYCVMRPFBH-PXNSSMCTSA-N
XLogP2.89
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11249001) is 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(N2CCN3C[C@@H](COc4cc5ccccc5cn4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is VYFAKYCVMRPFBH-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H27N9O2/c27-24-30-25(31-26-29-23(32-35(24)26)21-6-3-11-36-21)34-10-9-33-14-17(7-8-20(33)15-34)16-37-22-12-18-4-1-2-5-19(18)13-28-22/h1-6,11-13,17,20H,7-10,14-16H2,(H2,27,29,30,31,32)/t17-,20-/m0/s1.
What are the key properties of 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 497.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,9aS)-7-(isoquinolin-3-yloxymethyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11249001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).