[1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine

C34H39ClN2O — CID 69055446

About [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine

[1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine (PubChem CID 69055446) has the molecular formula C34H39ClN2O and a molecular weight of 527.15 g/mol. Its IUPAC name is [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine.

Molecular Properties

• Compound Name: [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine
• PubChem CID: 69055446
• Molecular Formula: C34H39ClN2O
• Molecular Weight: 527.15 g/mol
• Exact Mass: 526.28
• IUPAC Name: [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine
• SMILES: Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCC1(C2(CN)CCCC2)CCCCC1
• InChI: InChI=1S/C34H39ClN2O/c1-26-23-27(7-14-31-15-11-29(24-37-31)28-9-12-30(35)13-10-28)8-16-32(26)38-22-21-33(17-3-2-4-18-33)34(25-36)19-5-6-20-34/h8-13,15-16,23-24H,2-6,17-22,25,36H2,1H3
• InChIKey: DZLDOXPPEMKSBV-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 48.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.15
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
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 [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine?

The IUPAC name of [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine (CID 69055446) is [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine.

What is the SMILES notation for [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine?

The canonical SMILES for [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCC1(C2(CN)CCCC2)CCCCC1.

What is the InChIKey of [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine?

The InChIKey is DZLDOXPPEMKSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O/c1-26-23-27(7-14-31-15-11-29(24-37-31)28-9-12-30(35)13-10-28)8-16-32(26)38-22-21-33(17-3-2-4-18-33)34(25-36)19-5-6-20-34/h8-13,15-16,23-24H,2-6,17-22,25,36H2,1H3.

What are the key properties of [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine?

[1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine has a molecular weight of 527.15 g/mol, XLogP of 8.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]cyclohexyl]cyclopentyl]methanamine is sourced from PubChem (CID 69055446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).