2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

C29H34N2O — CID 22960498

IUPAC2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O/c1-22-5-11-26(12-6-22)31-18-15-25-20-27(32)13-14-28(25)29(31)19-23-7-9-24(10-8-23)21-30-16-3-2-4-17-30/h5-14,20,29,32H,2-4,15-19,21H2,1H3
InChIKeyPKCHACCATNUWNG-UHFFFAOYSA-N
MW426.60 g/mol
LogP6.03
Rot. Bonds5

About 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 22960498) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID22960498
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C29H34N2O/c1-22-5-11-26(12-6-22)31-18-15-25-20-27(32)13-14-28(25)29(31)19-23-7-9-24(10-8-23)21-30-16-3-2-4-17-30/h5-14,20,29,32H,2-4,15-19,21H2,1H3
InChIKeyPKCHACCATNUWNG-UHFFFAOYSA-N
XLogP6.03
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 22960498) is 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Cc1ccc(N2CCc3cc(O)ccc3C2Cc2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is PKCHACCATNUWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-22-5-11-26(12-6-22)31-18-15-25-20-27(32)13-14-28(25)29(31)19-23-7-9-24(10-8-23)21-30-16-3-2-4-17-30/h5-14,20,29,32H,2-4,15-19,21H2,1H3.
What are the key properties of 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 426.60 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 22960498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).