3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline

C18H23ClN2 — CID 103501472

IUPAC3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline
SMILESCC(C)C1CCN(c2nc(CCl)cc3ccccc23)CC1
InChIInChI=1S/C18H23ClN2/c1-13(2)14-7-9-21(10-8-14)18-17-6-4-3-5-15(17)11-16(12-19)20-18/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyVIXRMYNNOMKSHK-UHFFFAOYSA-N
MW302.85 g/mol
LogP4.85
Rot. Bonds3

About 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline

3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline (PubChem CID 103501472) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline.

Molecular Properties

Compound Name3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline
PubChem CID103501472
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline
SMILESCC(C)C1CCN(c2nc(CCl)cc3ccccc23)CC1
InChIInChI=1S/C18H23ClN2/c1-13(2)14-7-9-21(10-8-14)18-17-6-4-3-5-15(17)11-16(12-19)20-18/h3-6,11,13-14H,7-10,12H2,1-2H3
InChIKeyVIXRMYNNOMKSHK-UHFFFAOYSA-N
XLogP4.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline?
The IUPAC name of 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline (CID 103501472) is 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline.
What is the SMILES notation for 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline?
The canonical SMILES for 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline is CC(C)C1CCN(c2nc(CCl)cc3ccccc23)CC1.
What is the InChIKey of 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline?
The InChIKey is VIXRMYNNOMKSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-13(2)14-7-9-21(10-8-14)18-17-6-4-3-5-15(17)11-16(12-19)20-18/h3-6,11,13-14H,7-10,12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline?
3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline has a molecular weight of 302.85 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(4-propan-2-ylpiperidin-1-yl)isoquinoline is sourced from PubChem (CID 103501472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).