4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline

C17H22ClN3 — CID 106769011

IUPAC4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline
SMILESCC(C)N1CCN(c2ncc(CCl)c3ccccc23)CC1
InChIInChI=1S/C17H22ClN3/c1-13(2)20-7-9-21(10-8-20)17-16-6-4-3-5-15(16)14(11-18)12-19-17/h3-6,12-13H,7-11H2,1-2H3
InChIKeyZSNYVXXNYGIETE-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.50
Rot. Bonds3

About 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline

4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline (PubChem CID 106769011) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline
PubChem CID106769011
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline
SMILESCC(C)N1CCN(c2ncc(CCl)c3ccccc23)CC1
InChIInChI=1S/C17H22ClN3/c1-13(2)20-7-9-21(10-8-20)17-16-6-4-3-5-15(16)14(11-18)12-19-17/h3-6,12-13H,7-11H2,1-2H3
InChIKeyZSNYVXXNYGIETE-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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Related Compounds

1-(azocan-1-yl)-4-(chloromethyl)isoquinoline
CID 106768958
4-(chloromethyl)-1-[4-(methoxymethyl)piperidin-1-yl]isoquinoline
CID 106769214
4-[4-(chloromethyl)isoquinolin-1-yl]-7,7-dimethyl-1,4-thiazepane
CID 107458314
4-(chloromethyl)-1-(4-ethyl-3-methylpiperazin-1-yl)isoquinoline
CID 106769194
4-[4-(chloromethyl)isoquinolin-1-yl]-2,6-dimethylthiomorpholine
CID 106769219
[1-(azepan-1-yl)isoquinolin-4-yl]methanol
CID 106767904
[1-(4-propylpiperazin-1-yl)isoquinolin-4-yl]methanamine
CID 106774911
N-methyl-1-[1-(4-methyl-1,4-diazepan-1-yl)isoquinolin-4-yl]methanamine
CID 106774974
1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
CID 114846416
1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine
CID 114836752
(S)-[5-methyl-6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-phenylmethanol
CID 124501542
[1-(3,6-dihydro-2H-pyridin-1-yl)isoquinolin-4-yl]methanol
CID 106768440

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline?
The IUPAC name of 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline (CID 106769011) is 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline is CC(C)N1CCN(c2ncc(CCl)c3ccccc23)CC1.
What is the InChIKey of 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline?
The InChIKey is ZSNYVXXNYGIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-13(2)20-7-9-21(10-8-20)17-16-6-4-3-5-15(16)14(11-18)12-19-17/h3-6,12-13H,7-11H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(4-propan-2-ylpiperazin-1-yl)isoquinoline?
4-(chloromethyl)-1-(4-propan-2-ylpiperazin-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-propan-2-ylpiperazin-1-yl)isoquinoline is sourced from PubChem (CID 106769011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).