2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline

C28H32N2 — CID 175501827

IUPAC2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CC2CC(N3CCc4ccccc4C3)CCN2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2/c1-3-9-23(10-4-1)19-28-20-27(16-18-29(28)21-24-11-5-2-6-12-24)30-17-15-25-13-7-8-14-26(25)22-30/h1-14,27-28H,15-22H2
InChIKeyVTKFFDXEJPYJPB-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.32
Rot. Bonds5

About 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline

2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 175501827) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID175501827
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(CC2CC(N3CCc4ccccc4C3)CCN2Cc2ccccc2)cc1
InChIInChI=1S/C28H32N2/c1-3-9-23(10-4-1)19-28-20-27(16-18-29(28)21-24-11-5-2-6-12-24)30-17-15-25-13-7-8-14-26(25)22-30/h1-14,27-28H,15-22H2
InChIKeyVTKFFDXEJPYJPB-UHFFFAOYSA-N
XLogP5.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline (CID 175501827) is 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline is c1ccc(CC2CC(N3CCc4ccccc4C3)CCN2Cc2ccccc2)cc1.
What is the InChIKey of 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is VTKFFDXEJPYJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2/c1-3-9-23(10-4-1)19-28-20-27(16-18-29(28)21-24-11-5-2-6-12-24)30-17-15-25-13-7-8-14-26(25)22-30/h1-14,27-28H,15-22H2.
What are the key properties of 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline?
2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 396.58 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dibenzylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 175501827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).