7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine

C29H26N4O — CID 134527848

About 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine

7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine (PubChem CID 134527848) has the molecular formula C29H26N4O and a molecular weight of 446.55 g/mol. Its IUPAC name is 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine.

Molecular Properties

• Compound Name: 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine
• PubChem CID: 134527848
• Molecular Formula: C29H26N4O
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.21
• IUPAC Name: 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine
• SMILES: C1=CNC2=C(C=CC(/C=C/c3cc(/C=C/c4ccccc4OCc4ccccn4)n[nH]3)C=C2)C1
• InChI: InChI=1S/C29H26N4O/c1-2-9-29(34-21-27-8-3-4-18-30-27)24(6-1)14-16-26-20-25(32-33-26)15-11-22-10-13-23-7-5-19-31-28(23)17-12-22/h1-6,8-20,22,31H,7,21H2,(H,32,33)/b15-11+,16-14+
• InChIKey: ZEKKEPHTRMTFOZ-XQYSVVAESA-N
• XLogP: 6.07
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine?

The IUPAC name of 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine (CID 134527848) is 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine.

What is the SMILES notation for 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine?

The canonical SMILES for 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine is C1=CNC2=C(C=CC(/C=C/c3cc(/C=C/c4ccccc4OCc4ccccn4)n[nH]3)C=C2)C1.

What is the InChIKey of 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine?

The InChIKey is ZEKKEPHTRMTFOZ-XQYSVVAESA-N. The full InChI is InChI=1S/C29H26N4O/c1-2-9-29(34-21-27-8-3-4-18-30-27)24(6-1)14-16-26-20-25(32-33-26)15-11-22-10-13-23-7-5-19-31-28(23)17-12-22/h1-6,8-20,22,31H,7,21H2,(H,32,33)/b15-11+,16-14+.

What are the key properties of 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine?

7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine has a molecular weight of 446.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-[3-[(E)-2-[2-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-5-yl]ethenyl]-4,7-dihydro-1H-cyclohepta[b]pyridine is sourced from PubChem (CID 134527848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).