(3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine

C14H23NO — CID 176569161

IUPAC(3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine
SMILESC[C@H]1C=C(C2COC3CCCCC32)CNC1
InChIInChI=1S/C14H23NO/c1-10-6-11(8-15-7-10)13-9-16-14-5-3-2-4-12(13)14/h6,10,12-15H,2-5,7-9H2,1H3/t10-,12?,13?,14?/m0/s1
InChIKeyKBEIAHWUVKRXAA-ZPQSCOJMSA-N
MW221.34 g/mol
LogP2.36
Rot. Bonds1

About (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine

(3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine (PubChem CID 176569161) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name(3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine
PubChem CID176569161
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine
SMILESC[C@H]1C=C(C2COC3CCCCC32)CNC1
InChIInChI=1S/C14H23NO/c1-10-6-11(8-15-7-10)13-9-16-14-5-3-2-4-12(13)14/h6,10,12-15H,2-5,7-9H2,1H3/t10-,12?,13?,14?/m0/s1
InChIKeyKBEIAHWUVKRXAA-ZPQSCOJMSA-N
XLogP2.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine 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 (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine?
The IUPAC name of (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine (CID 176569161) is (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine?
The canonical SMILES for (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine is C[C@H]1C=C(C2COC3CCCCC32)CNC1.
What is the InChIKey of (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine?
The InChIKey is KBEIAHWUVKRXAA-ZPQSCOJMSA-N. The full InChI is InChI=1S/C14H23NO/c1-10-6-11(8-15-7-10)13-9-16-14-5-3-2-4-12(13)14/h6,10,12-15H,2-5,7-9H2,1H3/t10-,12?,13?,14?/m0/s1.
What are the key properties of (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine?
(3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine has a molecular weight of 221.34 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-3-yl)-3-methyl-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 176569161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).