7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride

C17H18Cl2N2O3 — CID 162459106

IUPAC7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
SMILESCOc1ccc(COc2ccc3c(c2)CN(C(=O)Cl)CC3)nc1.Cl
InChIInChI=1S/C17H17ClN2O3.ClH/c1-22-16-5-3-14(19-9-16)11-23-15-4-2-12-6-7-20(17(18)21)10-13(12)8-15;/h2-5,8-9H,6-7,10-11H2,1H3;1H
InChIKeyGXCGVFBFLIQZKM-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.81
Rot. Bonds4

About 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride

7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride (PubChem CID 162459106) has the molecular formula C17H18Cl2N2O3 and a molecular weight of 369.25 g/mol. Its IUPAC name is 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
PubChem CID162459106
Molecular FormulaC17H18Cl2N2O3
Molecular Weight369.25 g/mol
Exact Mass368.07
IUPAC Name7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
SMILESCOc1ccc(COc2ccc3c(c2)CN(C(=O)Cl)CC3)nc1.Cl
InChIInChI=1S/C17H17ClN2O3.ClH/c1-22-16-5-3-14(19-9-16)11-23-15-4-2-12-6-7-20(17(18)21)10-13(12)8-15;/h2-5,8-9H,6-7,10-11H2,1H3;1H
InChIKeyGXCGVFBFLIQZKM-UHFFFAOYSA-N
XLogP3.81
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 156525010
[7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 156794900
7-[(5-methoxy-2-pyridinyl)methoxy]-1,2,3,4-tetrahydroisoquinoline
CID 156505098
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
CID 119182591
2-(7-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carboxylic acid
CID 120975551
[3-[(5-methoxy-2-pyridinyl)methoxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-(6-prop-2-enoxy-3-pyridinyl)methanone
CID 158139167
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
(6-methoxy-3-pyridinyl)-[5-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 156525322
5-[7-[(4-methoxycyclohepta-1,3,5-trien-1-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylpyrazin-2-one
CID 156794913
2-(2,5-dichlorophenyl)-1-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874247
6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl fluoride
CID 172635030
(3,5-dimethoxyphenyl)-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110726076

Frequently Asked Questions

What is the IUPAC name of 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride?
The IUPAC name of 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride (CID 162459106) is 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride.
What is the SMILES notation for 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride?
The canonical SMILES for 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride is COc1ccc(COc2ccc3c(c2)CN(C(=O)Cl)CC3)nc1.Cl.
What is the InChIKey of 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride?
The InChIKey is GXCGVFBFLIQZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3.ClH/c1-22-16-5-3-14(19-9-16)11-23-15-4-2-12-6-7-20(17(18)21)10-13(12)8-15;/h2-5,8-9H,6-7,10-11H2,1H3;1H.
What are the key properties of 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride?
7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride has a molecular weight of 369.25 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride is sourced from PubChem (CID 162459106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).