(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one

C21H24NO5P — CID 45379155

IUPAC(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one
SMILESCOP(=O)(C[C@@H]1c2ccccc2CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]12)OC
InChIInChI=1S/C21H24NO5P/c1-25-28(24,26-2)14-18-17-11-7-6-10-16(17)12-22-19(18)20(21(22)23)27-13-15-8-4-3-5-9-15/h3-11,18-20H,12-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyOCNHJCBGSALQKA-AQNXPRMDSA-N
MW401.40 g/mol
LogP3.57
Rot. Bonds7

About (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one

(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one (PubChem CID 45379155) has the molecular formula C21H24NO5P and a molecular weight of 401.40 g/mol. Its IUPAC name is (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one.

Molecular Properties

Compound Name(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one
PubChem CID45379155
Molecular FormulaC21H24NO5P
Molecular Weight401.40 g/mol
Exact Mass401.14
IUPAC Name(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one
SMILESCOP(=O)(C[C@@H]1c2ccccc2CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]12)OC
InChIInChI=1S/C21H24NO5P/c1-25-28(24,26-2)14-18-17-11-7-6-10-16(17)12-22-19(18)20(21(22)23)27-13-15-8-4-3-5-9-15/h3-11,18-20H,12-14H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyOCNHJCBGSALQKA-AQNXPRMDSA-N
XLogP3.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one?
The IUPAC name of (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one (CID 45379155) is (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one.
What is the SMILES notation for (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one?
The canonical SMILES for (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one is COP(=O)(C[C@@H]1c2ccccc2CN2C(=O)[C@@H](OCc3ccccc3)[C@@H]12)OC.
What is the InChIKey of (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one?
The InChIKey is OCNHJCBGSALQKA-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H24NO5P/c1-25-28(24,26-2)14-18-17-11-7-6-10-16(17)12-22-19(18)20(21(22)23)27-13-15-8-4-3-5-9-15/h3-11,18-20H,12-14H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one?
(1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one has a molecular weight of 401.40 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,9aR)-9-(dimethoxyphosphorylmethyl)-1-phenylmethoxy-1,4,9,9a-tetrahydroazeto[1,2-b]isoquinolin-2-one is sourced from PubChem (CID 45379155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).