5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

C26H24Cl2N2O — CID 142890002

About 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (PubChem CID 142890002) has the molecular formula C26H24Cl2N2O and a molecular weight of 451.40 g/mol. Its IUPAC name is 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.

Molecular Properties

• Compound Name: 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
• PubChem CID: 142890002
• Molecular Formula: C26H24Cl2N2O
• Molecular Weight: 451.40 g/mol
• Exact Mass: 450.13
• IUPAC Name: 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
• SMILES: ClC1=CC=C(c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3Cl)nc2)C=CC1
• InChI: InChI=1S/C26H24Cl2N2O/c27-23-5-3-4-20(6-10-23)22-8-12-24(29-19-22)11-7-21-9-13-25(18-26(21)28)31-17-16-30-14-1-2-15-30/h3-4,6,8-10,12-13,18-19H,1-2,5,14-17H2
• InChIKey: PLZQGLUEUXPXKQ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.40
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?

The IUPAC name of 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (CID 142890002) is 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.

What is the SMILES notation for 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?

The canonical SMILES for 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is ClC1=CC=C(c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3Cl)nc2)C=CC1.

What is the InChIKey of 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?

The InChIKey is PLZQGLUEUXPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O/c27-23-5-3-4-20(6-10-23)22-8-12-24(29-19-22)11-7-21-9-13-25(18-26(21)28)31-17-16-30-14-1-2-15-30/h3-4,6,8-10,12-13,18-19H,1-2,5,14-17H2.

What are the key properties of 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?

5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine has a molecular weight of 451.40 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorocyclohepta-1,3,6-trien-1-yl)-2-[2-[2-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is sourced from PubChem (CID 142890002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).