2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine

C34H38N2OS — CID 68805006

IUPAC2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)N2CCc3sc(OCCCC4CCCNC4)cc3C2)cc1
InChIInChI=1S/C34H38N2OS/c1-4-14-29(15-5-1)34(30-16-6-2-7-17-30,31-18-8-3-9-19-31)36-22-20-32-28(26-36)24-33(38-32)37-23-11-13-27-12-10-21-35-25-27/h1-9,14-19,24,27,35H,10-13,20-23,25-26H2
InChIKeyDAYUECKXVVTYCH-UHFFFAOYSA-N
MW522.76 g/mol
LogP7.26
Rot. Bonds9

About 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine

2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine (PubChem CID 68805006) has the molecular formula C34H38N2OS and a molecular weight of 522.76 g/mol. Its IUPAC name is 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine.

Molecular Properties

Compound Name2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
PubChem CID68805006
Molecular FormulaC34H38N2OS
Molecular Weight522.76 g/mol
Exact Mass522.27
IUPAC Name2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine
SMILESc1ccc(C(c2ccccc2)(c2ccccc2)N2CCc3sc(OCCCC4CCCNC4)cc3C2)cc1
InChIInChI=1S/C34H38N2OS/c1-4-14-29(15-5-1)34(30-16-6-2-7-17-30,31-18-8-3-9-19-31)36-22-20-32-28(26-36)24-33(38-32)37-23-11-13-27-12-10-21-35-25-27/h1-9,14-19,24,27,35H,10-13,20-23,25-26H2
InChIKeyDAYUECKXVVTYCH-UHFFFAOYSA-N
XLogP7.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The IUPAC name of 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine (CID 68805006) is 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine.
What is the SMILES notation for 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The canonical SMILES for 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine is c1ccc(C(c2ccccc2)(c2ccccc2)N2CCc3sc(OCCCC4CCCNC4)cc3C2)cc1.
What is the InChIKey of 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
The InChIKey is DAYUECKXVVTYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2OS/c1-4-14-29(15-5-1)34(30-16-6-2-7-17-30,31-18-8-3-9-19-31)36-22-20-32-28(26-36)24-33(38-32)37-23-11-13-27-12-10-21-35-25-27/h1-9,14-19,24,27,35H,10-13,20-23,25-26H2.
What are the key properties of 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine?
2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine has a molecular weight of 522.76 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-3-ylpropoxy)-5-trityl-6,7-dihydro-4H-thieno[3,2-c]pyridine is sourced from PubChem (CID 68805006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).