ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate

C16H22NO5P — CID 15273056

IUPACethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO5P/c1-4-20-16(18)17-12-11-13-9-7-8-10-14(13)15(17)23(19,21-5-2)22-6-3/h7-12,15H,4-6H2,1-3H3
InChIKeyWYKZQVZEWXBVEC-UHFFFAOYSA-N
MW339.33 g/mol
LogP4.39
Rot. Bonds6

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

ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate (PubChem CID 15273056) has the molecular formula C16H22NO5P and a molecular weight of 339.33 g/mol. Its IUPAC name is ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate
PubChem CID15273056
Molecular FormulaC16H22NO5P
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Nameethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C1P(=O)(OCC)OCC
InChIInChI=1S/C16H22NO5P/c1-4-20-16(18)17-12-11-13-9-7-8-10-14(13)15(17)23(19,21-5-2)22-6-3/h7-12,15H,4-6H2,1-3H3
InChIKeyWYKZQVZEWXBVEC-UHFFFAOYSA-N
XLogP4.39
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 54.39
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-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate
CID 15273052
2-(benzenesulfonyl)-1-diethoxyphosphoryl-1H-isoquinoline
CID 15273064
propan-2-yl 1-benzyl-1H-isoquinoline-2-carboxylate
CID 132569888
acetic acid;ethyl 1H-indene-1-carboxylate
CID 174482190
N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
2,2,2-trichloroethyl 1-prop-2-enyl-1H-isoquinoline-2-carboxylate
CID 177453721
ethyl 3-benzyl-2-methyl-4-oxo-11bH-pyrimido[6,1-a]isoquinoline-1-carboxylate
CID 46928438
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546

Frequently Asked Questions

What is the IUPAC name of ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate (CID 15273056) is ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate is CCOC(=O)N1C=Cc2ccccc2C1P(=O)(OCC)OCC.
What is the InChIKey of ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
The InChIKey is WYKZQVZEWXBVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO5P/c1-4-20-16(18)17-12-11-13-9-7-8-10-14(13)15(17)23(19,21-5-2)22-6-3/h7-12,15H,4-6H2,1-3H3.
What are the key properties of ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate?
ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate has a molecular weight of 339.33 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-diethoxyphosphoryl-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15273056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).