4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline

C17H22ClN3 — CID 106769194

IUPAC4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline
SMILESCCN1CCN(c2ncc(CCl)c3ccccc23)CC1C
InChIInChI=1S/C17H22ClN3/c1-3-20-8-9-21(12-13(20)2)17-16-7-5-4-6-15(16)14(10-18)11-19-17/h4-7,11,13H,3,8-10,12H2,1-2H3
InChIKeyRYUWZSXYVJMFSU-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.50
Rot. Bonds3

About 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline

4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline (PubChem CID 106769194) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline
PubChem CID106769194
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline
SMILESCCN1CCN(c2ncc(CCl)c3ccccc23)CC1C
InChIInChI=1S/C17H22ClN3/c1-3-20-8-9-21(12-13(20)2)17-16-7-5-4-6-15(16)14(10-18)11-19-17/h4-7,11,13H,3,8-10,12H2,1-2H3
InChIKeyRYUWZSXYVJMFSU-UHFFFAOYSA-N
XLogP3.50
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.50
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-ethyl-3-methylpiperazin-1-yl)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline (CID 106769194) is 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline is CCN1CCN(c2ncc(CCl)c3ccccc23)CC1C.
What is the InChIKey of 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline?
The InChIKey is RYUWZSXYVJMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-20-8-9-21(12-13(20)2)17-16-7-5-4-6-15(16)14(10-18)11-19-17/h4-7,11,13H,3,8-10,12H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline?
4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline has a molecular weight of 303.84 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 106769194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).