3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C21H32N2OS — CID 45232531

IUPAC3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)CN1CCC(C2CCN(Cc3cc(C#CCO)cs3)C2)CC1
InChIInChI=1S/C21H32N2OS/c1-17(2)13-22-8-5-19(6-9-22)20-7-10-23(14-20)15-21-12-18(16-25-21)4-3-11-24/h12,16-17,19-20,24H,5-11,13-15H2,1-2H3
InChIKeyPJOPAEIEIDTXAA-UHFFFAOYSA-N
MW360.57 g/mol
LogP3.28
Rot. Bonds5

About 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 45232531) has the molecular formula C21H32N2OS and a molecular weight of 360.57 g/mol. Its IUPAC name is 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID45232531
Molecular FormulaC21H32N2OS
Molecular Weight360.57 g/mol
Exact Mass360.22
IUPAC Name3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCC(C)CN1CCC(C2CCN(Cc3cc(C#CCO)cs3)C2)CC1
InChIInChI=1S/C21H32N2OS/c1-17(2)13-22-8-5-19(6-9-22)20-7-10-23(14-20)15-21-12-18(16-25-21)4-3-11-24/h12,16-17,19-20,24H,5-11,13-15H2,1-2H3
InChIKeyPJOPAEIEIDTXAA-UHFFFAOYSA-N
XLogP3.28
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 45232531) is 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is CC(C)CN1CCC(C2CCN(Cc3cc(C#CCO)cs3)C2)CC1.
What is the InChIKey of 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is PJOPAEIEIDTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2OS/c1-17(2)13-22-8-5-19(6-9-22)20-7-10-23(14-20)15-21-12-18(16-25-21)4-3-11-24/h12,16-17,19-20,24H,5-11,13-15H2,1-2H3.
What are the key properties of 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 360.57 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 45232531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).