3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline

C21H29N3 — CID 139373857

IUPAC3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline
SMILESC=CC(/C=C/C1=NC2=CCC(N3CCCCC3)C=C2NC1)=C(C)C
InChIInChI=1S/C21H29N3/c1-4-17(16(2)3)8-9-18-15-22-21-14-19(10-11-20(21)23-18)24-12-6-5-7-13-24/h4,8-9,11,14,19,22H,1,5-7,10,12-13,15H2,2-3H3/b9-8+
InChIKeyCOMYSBFZJCLHER-CMDGGOBGSA-N
MW323.48 g/mol
LogP4.14
Rot. Bonds4

About 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline

3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline (PubChem CID 139373857) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline.

Molecular Properties

Compound Name3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline
PubChem CID139373857
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline
SMILESC=CC(/C=C/C1=NC2=CCC(N3CCCCC3)C=C2NC1)=C(C)C
InChIInChI=1S/C21H29N3/c1-4-17(16(2)3)8-9-18-15-22-21-14-19(10-11-20(21)23-18)24-12-6-5-7-13-24/h4,8-9,11,14,19,22H,1,5-7,10,12-13,15H2,2-3H3/b9-8+
InChIKeyCOMYSBFZJCLHER-CMDGGOBGSA-N
XLogP4.14
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline?
The IUPAC name of 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline (CID 139373857) is 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline.
What is the SMILES notation for 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline?
The canonical SMILES for 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline is C=CC(/C=C/C1=NC2=CCC(N3CCCCC3)C=C2NC1)=C(C)C.
What is the InChIKey of 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline?
The InChIKey is COMYSBFZJCLHER-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H29N3/c1-4-17(16(2)3)8-9-18-15-22-21-14-19(10-11-20(21)23-18)24-12-6-5-7-13-24/h4,8-9,11,14,19,22H,1,5-7,10,12-13,15H2,2-3H3/b9-8+.
What are the key properties of 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline?
3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline has a molecular weight of 323.48 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-3-ethenyl-4-methylpenta-1,3-dienyl]-7-piperidin-1-yl-1,2,6,7-tetrahydroquinoxaline is sourced from PubChem (CID 139373857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).