7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride

C24H34Cl2N2O3S — CID 169427626

IUPAC7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
SMILESCCCS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.Cl.Cl
InChIInChI=1S/C24H32N2O3S.2ClH/c1-2-16-30(27,28)17-6-15-29-20-9-8-19-10-14-26-23(21(19)18-20)24(11-5-12-24)22-7-3-4-13-25-22;;/h3-4,7-9,13,18,23,26H,2,5-6,10-12,14-17H2,1H3;2*1H
InChIKeyJMJSBZLQRVSOFI-UHFFFAOYSA-N
MW501.52 g/mol
LogP4.83
Rot. Bonds9

About 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride

7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride (PubChem CID 169427626) has the molecular formula C24H34Cl2N2O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride.

Molecular Properties

Compound Name7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
PubChem CID169427626
Molecular FormulaC24H34Cl2N2O3S
Molecular Weight501.52 g/mol
Exact Mass500.17
IUPAC Name7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride
SMILESCCCS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.Cl.Cl
InChIInChI=1S/C24H32N2O3S.2ClH/c1-2-16-30(27,28)17-6-15-29-20-9-8-19-10-14-26-23(21(19)18-20)24(11-5-12-24)22-7-3-4-13-25-22;;/h3-4,7-9,13,18,23,26H,2,5-6,10-12,14-17H2,1H3;2*1H
InChIKeyJMJSBZLQRVSOFI-UHFFFAOYSA-N
XLogP4.83
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
The IUPAC name of 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride (CID 169427626) is 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride.
What is the SMILES notation for 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
The canonical SMILES for 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride is CCCS(=O)(=O)CCCOc1ccc2c(c1)C(C1(c3ccccn3)CCC1)NCC2.Cl.Cl.
What is the InChIKey of 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
The InChIKey is JMJSBZLQRVSOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3S.2ClH/c1-2-16-30(27,28)17-6-15-29-20-9-8-19-10-14-26-23(21(19)18-20)24(11-5-12-24)22-7-3-4-13-25-22;;/h3-4,7-9,13,18,23,26H,2,5-6,10-12,14-17H2,1H3;2*1H.
What are the key properties of 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride?
7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride has a molecular weight of 501.52 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-propylsulfonylpropoxy)-1-(1-pyridin-2-ylcyclobutyl)-1,2,3,4-tetrahydroisoquinoline;dihydrochloride is sourced from PubChem (CID 169427626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).