1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

C17H24N6O — CID 97314495

IUPAC1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C17H24N6O/c1-22(17-15-16(19-10-18-15)20-11-21-17)9-14(24)23-7-6-12-4-2-3-5-13(12)8-23/h10-13H,2-9H2,1H3,(H,18,19,20,21)/t12-,13-/m1/s1
InChIKeyYXVBLHUZAJYDGK-CHWSQXEVSA-N
MW328.42 g/mol
LogP1.83
Rot. Bonds3

About 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (PubChem CID 97314495) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
PubChem CID97314495
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
SMILESCN(CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ncnc2nc[nH]c12
InChIInChI=1S/C17H24N6O/c1-22(17-15-16(19-10-18-15)20-11-21-17)9-14(24)23-7-6-12-4-2-3-5-13(12)8-23/h10-13H,2-9H2,1H3,(H,18,19,20,21)/t12-,13-/m1/s1
InChIKeyYXVBLHUZAJYDGK-CHWSQXEVSA-N
XLogP1.83
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone (CID 97314495) is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone.
What is the SMILES notation for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The canonical SMILES for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is CN(CC(=O)N1CC[C@H]2CCCC[C@@H]2C1)c1ncnc2nc[nH]c12.
What is the InChIKey of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
The InChIKey is YXVBLHUZAJYDGK-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H24N6O/c1-22(17-15-16(19-10-18-15)20-11-21-17)9-14(24)23-7-6-12-4-2-3-5-13(12)8-23/h10-13H,2-9H2,1H3,(H,18,19,20,21)/t12-,13-/m1/s1.
What are the key properties of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone?
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone has a molecular weight of 328.42 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone is sourced from PubChem (CID 97314495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).