4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline

C17H21ClN2O — CID 106769214

IUPAC4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline
SMILESCOCC1CCN(c2ncc(CCl)c3ccccc23)CC1
InChIInChI=1S/C17H21ClN2O/c1-21-12-13-6-8-20(9-7-13)17-16-5-3-2-4-15(16)14(10-18)11-19-17/h2-5,11,13H,6-10,12H2,1H3
InChIKeyQXFWNCPHHLUXSI-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.84
Rot. Bonds4

About 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline

4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline (PubChem CID 106769214) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline
PubChem CID106769214
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline
SMILESCOCC1CCN(c2ncc(CCl)c3ccccc23)CC1
InChIInChI=1S/C17H21ClN2O/c1-21-12-13-6-8-20(9-7-13)17-16-5-3-2-4-15(16)14(10-18)11-19-17/h2-5,11,13H,6-10,12H2,1H3
InChIKeyQXFWNCPHHLUXSI-UHFFFAOYSA-N
XLogP3.84
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline (CID 106769214) is 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline is COCC1CCN(c2ncc(CCl)c3ccccc23)CC1.
What is the InChIKey of 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline?
The InChIKey is QXFWNCPHHLUXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-21-12-13-6-8-20(9-7-13)17-16-5-3-2-4-15(16)14(10-18)11-19-17/h2-5,11,13H,6-10,12H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline?
4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline has a molecular weight of 304.82 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline is sourced from PubChem (CID 106769214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).