methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid

C17H21N2O7P — CID 118667960

IUPACmethoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid
SMILESCOC[C@@]12CO[C@@H]([C@H](n3ccc4ccccc4c3=O)O1)[C@@H]2NP(=O)(O)OC
InChIInChI=1S/C17H21N2O7P/c1-23-9-17-10-25-13(14(17)18-27(21,22)24-2)16(26-17)19-8-7-11-5-3-4-6-12(11)15(19)20/h3-8,13-14,16H,9-10H2,1-2H3,(H2,18,21,22)/t13-,14+,16-,17+/m1/s1
InChIKeyOLRROIDYEOJKND-WTTBNOFXSA-N
MW396.34 g/mol
LogP1.02
Rot. Bonds6

About methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid

methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid (PubChem CID 118667960) has the molecular formula C17H21N2O7P and a molecular weight of 396.34 g/mol. Its IUPAC name is methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid.

Molecular Properties

Compound Namemethoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid
PubChem CID118667960
Molecular FormulaC17H21N2O7P
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Namemethoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid
SMILESCOC[C@@]12CO[C@@H]([C@H](n3ccc4ccccc4c3=O)O1)[C@@H]2NP(=O)(O)OC
InChIInChI=1S/C17H21N2O7P/c1-23-9-17-10-25-13(14(17)18-27(21,22)24-2)16(26-17)19-8-7-11-5-3-4-6-12(11)15(19)20/h3-8,13-14,16H,9-10H2,1-2H3,(H2,18,21,22)/t13-,14+,16-,17+/m1/s1
InChIKeyOLRROIDYEOJKND-WTTBNOFXSA-N
XLogP1.02
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid?
The IUPAC name of methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid (CID 118667960) is methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid.
What is the SMILES notation for methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid?
The canonical SMILES for methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid is COC[C@@]12CO[C@@H]([C@H](n3ccc4ccccc4c3=O)O1)[C@@H]2NP(=O)(O)OC.
What is the InChIKey of methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid?
The InChIKey is OLRROIDYEOJKND-WTTBNOFXSA-N. The full InChI is InChI=1S/C17H21N2O7P/c1-23-9-17-10-25-13(14(17)18-27(21,22)24-2)16(26-17)19-8-7-11-5-3-4-6-12(11)15(19)20/h3-8,13-14,16H,9-10H2,1-2H3,(H2,18,21,22)/t13-,14+,16-,17+/m1/s1.
What are the key properties of methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid?
methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid has a molecular weight of 396.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-N-[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(1-oxoisoquinolin-2-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]phosphonamidic acid is sourced from PubChem (CID 118667960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).