6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate

C18H25N2O6P — CID 66623056

IUPAC6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
SMILESCOP(=O)(OC)OCCCCCCOC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C18H25N2O6P/c1-23-27(22,24-2)26-12-8-4-3-7-11-25-18(21)20-17-13-15-9-5-6-10-16(15)14-19-17/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,19,20,21)
InChIKeyPEIZNQDJTWYDEQ-UHFFFAOYSA-N
MW396.38 g/mol
LogP4.76
Rot. Bonds11

About 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate

6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate (PubChem CID 66623056) has the molecular formula C18H25N2O6P and a molecular weight of 396.38 g/mol. Its IUPAC name is 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
PubChem CID66623056
Molecular FormulaC18H25N2O6P
Molecular Weight396.38 g/mol
Exact Mass396.15
IUPAC Name6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
SMILESCOP(=O)(OC)OCCCCCCOC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C18H25N2O6P/c1-23-27(22,24-2)26-12-8-4-3-7-11-25-18(21)20-17-13-15-9-5-6-10-16(15)14-19-17/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,19,20,21)
InChIKeyPEIZNQDJTWYDEQ-UHFFFAOYSA-N
XLogP4.76
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate?
The IUPAC name of 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate (CID 66623056) is 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate?
The canonical SMILES for 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate is COP(=O)(OC)OCCCCCCOC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate?
The InChIKey is PEIZNQDJTWYDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N2O6P/c1-23-27(22,24-2)26-12-8-4-3-7-11-25-18(21)20-17-13-15-9-5-6-10-16(15)14-19-17/h5-6,9-10,13-14H,3-4,7-8,11-12H2,1-2H3,(H,19,20,21).
What are the key properties of 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate?
6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate has a molecular weight of 396.38 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66623056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).