1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline

C21H22N2 — CID 13319923

IUPAC1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline
SMILESCc1ccccc1-c1nc(C2CCNCC2)cc2ccccc12
InChIInChI=1S/C21H22N2/c1-15-6-2-4-8-18(15)21-19-9-5-3-7-17(19)14-20(23-21)16-10-12-22-13-11-16/h2-9,14,16,22H,10-13H2,1H3
InChIKeyHYLCEEMHCBTKNR-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.68
Rot. Bonds2

About 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline

1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline (PubChem CID 13319923) has the molecular formula C21H22N2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline
PubChem CID13319923
Molecular FormulaC21H22N2
Molecular Weight302.42 g/mol
Exact Mass302.18
IUPAC Name1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline
SMILESCc1ccccc1-c1nc(C2CCNCC2)cc2ccccc12
InChIInChI=1S/C21H22N2/c1-15-6-2-4-8-18(15)21-19-9-5-3-7-17(19)14-20(23-21)16-10-12-22-13-11-16/h2-9,14,16,22H,10-13H2,1H3
InChIKeyHYLCEEMHCBTKNR-UHFFFAOYSA-N
XLogP4.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline?
The IUPAC name of 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline (CID 13319923) is 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline.
What is the SMILES notation for 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline?
The canonical SMILES for 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline is Cc1ccccc1-c1nc(C2CCNCC2)cc2ccccc12.
What is the InChIKey of 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline?
The InChIKey is HYLCEEMHCBTKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2/c1-15-6-2-4-8-18(15)21-19-9-5-3-7-17(19)14-20(23-21)16-10-12-22-13-11-16/h2-9,14,16,22H,10-13H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline?
1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline has a molecular weight of 302.42 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline is sourced from PubChem (CID 13319923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).