2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine

C17H33N2O3P — CID 158824777

IUPAC2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine
SMILESCC1CN(C)CC(COP(C)(=O)N2CCC3CCCCC3C2)O1
InChIInChI=1S/C17H33N2O3P/c1-14-10-18(2)12-17(22-14)13-21-23(3,20)19-9-8-15-6-4-5-7-16(15)11-19/h14-17H,4-13H2,1-3H3
InChIKeyDYBNYUSRJBAADY-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.06
Rot. Bonds4

About 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine

2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine (PubChem CID 158824777) has the molecular formula C17H33N2O3P and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine.

Molecular Properties

Compound Name2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine
PubChem CID158824777
Molecular FormulaC17H33N2O3P
Molecular Weight344.44 g/mol
Exact Mass344.22
IUPAC Name2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine
SMILESCC1CN(C)CC(COP(C)(=O)N2CCC3CCCCC3C2)O1
InChIInChI=1S/C17H33N2O3P/c1-14-10-18(2)12-17(22-14)13-21-23(3,20)19-9-8-15-6-4-5-7-16(15)11-19/h14-17H,4-13H2,1-3H3
InChIKeyDYBNYUSRJBAADY-UHFFFAOYSA-N
XLogP3.06
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine?
The IUPAC name of 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine (CID 158824777) is 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine.
What is the SMILES notation for 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine?
The canonical SMILES for 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine is CC1CN(C)CC(COP(C)(=O)N2CCC3CCCCC3C2)O1.
What is the InChIKey of 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine?
The InChIKey is DYBNYUSRJBAADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2O3P/c1-14-10-18(2)12-17(22-14)13-21-23(3,20)19-9-8-15-6-4-5-7-16(15)11-19/h14-17H,4-13H2,1-3H3.
What are the key properties of 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine?
2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine has a molecular weight of 344.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl(methyl)phosphoryl]oxymethyl]-4,6-dimethylmorpholine is sourced from PubChem (CID 158824777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).