3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C25H26N2O2S — CID 15710725

IUPAC3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H26N2O2S/c28-30(29)24-13-7-11-22-10-6-12-23(25(22)24)27(30)17-5-4-16-26-18-14-21(15-19-26)20-8-2-1-3-9-20/h1-3,6-14H,4-5,15-19H2
InChIKeyOKJRBFNMYSRTKZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.92
Rot. Bonds6

About 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 15710725) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID15710725
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2ccccc2)CC1
InChIInChI=1S/C25H26N2O2S/c28-30(29)24-13-7-11-22-10-6-12-23(25(22)24)27(30)17-5-4-16-26-18-14-21(15-19-26)20-8-2-1-3-9-20/h1-3,6-14H,4-5,15-19H2
InChIKeyOKJRBFNMYSRTKZ-UHFFFAOYSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 15710725) is 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CC=C(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is OKJRBFNMYSRTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2S/c28-30(29)24-13-7-11-22-10-6-12-23(25(22)24)27(30)17-5-4-16-26-18-14-21(15-19-26)20-8-2-1-3-9-20/h1-3,6-14H,4-5,15-19H2.
What are the key properties of 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 418.56 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 15710725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).