2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene

C31H43NO — CID 142986304

About 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene

2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene (PubChem CID 142986304) has the molecular formula C31H43NO and a molecular weight of 445.69 g/mol. Its IUPAC name is 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene.

Molecular Properties

• Compound Name: 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene
• PubChem CID: 142986304
• Molecular Formula: C31H43NO
• Molecular Weight: 445.69 g/mol
• Exact Mass: 445.33
• IUPAC Name: 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene
• SMILES: C1=CC2=C(C=CC1)C(c1ccccc1)CC(C1=CC3CC3C=C1)N2.C=C(C)OC.CC.CC
• InChI: InChI=1S/C23H23N.C4H8O.2C2H6/c1-3-7-16(8-4-1)21-15-23(18-12-11-17-13-19(17)14-18)24-22-10-6-2-5-9-20(21)22;1-4(2)5-3;2*1-2/h1,3-12,14,17,19,21,23-24H,2,13,15H2;1H2,2-3H3;2*1-2H3
• InChIKey: HUXJIVGXIZOZOU-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.69
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene?

The IUPAC name of 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene (CID 142986304) is 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene.

What is the SMILES notation for 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene?

The canonical SMILES for 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene is C1=CC2=C(C=CC1)C(c1ccccc1)CC(C1=CC3CC3C=C1)N2.C=C(C)OC.CC.CC.

What is the InChIKey of 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene?

The InChIKey is HUXJIVGXIZOZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N.C4H8O.2C2H6/c1-3-7-16(8-4-1)21-15-23(18-12-11-17-13-19(17)14-18)24-22-10-6-2-5-9-20(21)22;1-4(2)5-3;2*1-2/h1,3-12,14,17,19,21,23-24H,2,13,15H2;1H2,2-3H3;2*1-2H3.

What are the key properties of 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene?

2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene has a molecular weight of 445.69 g/mol, XLogP of 8.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-4-phenyl-2,3,4,7-tetrahydro-1H-cyclohepta[b]pyridine;ethane;2-methoxyprop-1-ene is sourced from PubChem (CID 142986304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).