ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate

C14H18NO5P — CID 15273052

IUPACethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1P(=O)(OC)OC
InChIInChI=1S/C14H18NO5P/c1-4-20-14(16)15-10-9-11-7-5-6-8-12(11)13(15)21(17,18-2)19-3/h5-10,13H,4H2,1-3H3
InChIKeyDWCCGBQZVXCJIY-UHFFFAOYSA-N
MW311.27 g/mol
LogP3.61
Rot. Bonds4

About ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate

ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate (PubChem CID 15273052) has the molecular formula C14H18NO5P and a molecular weight of 311.27 g/mol. Its IUPAC name is ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate
PubChem CID15273052
Molecular FormulaC14H18NO5P
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Nameethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1P(=O)(OC)OC
InChIInChI=1S/C14H18NO5P/c1-4-20-14(16)15-10-9-11-7-5-6-8-12(11)13(15)21(17,18-2)19-3/h5-10,13H,4H2,1-3H3
InChIKeyDWCCGBQZVXCJIY-UHFFFAOYSA-N
XLogP3.61
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 53.61
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

ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate
CID 15273056
2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-isoquinoline
CID 15273051
2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
CID 15273064
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
(1S)-2-(benzenesulfonyl)-1-dimethoxyphosphoryl-1H-phthalazine
CID 102059176
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate
CID 177453721
ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 53255123
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
CID 132569888
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607

Frequently Asked Questions

What is the IUPAC name of ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate (CID 15273052) is ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1P(=O)(OC)OC.
What is the InChIKey of ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
The InChIKey is DWCCGBQZVXCJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18NO5P/c1-4-20-14(16)15-10-9-11-7-5-6-8-12(11)13(15)21(17,18-2)19-3/h5-10,13H,4H2,1-3H3.
What are the key properties of ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate has a molecular weight of 311.27 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15273052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).