cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate

C27H32N2O2 — CID 10278991

About cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate

cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate (PubChem CID 10278991) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
• PubChem CID: 10278991
• Molecular Formula: C27H32N2O2
• Molecular Weight: 416.57 g/mol
• Exact Mass: 416.25
• IUPAC Name: cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
• SMILES: Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)OC3CCCC3)n2)cc1
• InChI: InChI=1S/C27H32N2O2/c1-21-11-13-22(14-12-21)25(17-20-29-18-4-5-19-29)26-10-6-7-23(28-26)15-16-27(30)31-24-8-2-3-9-24/h6-7,10-17,24H,2-5,8-9,18-20H2,1H3/b16-15+,25-17+
• InChIKey: AEFQWFDPGWKRNM-ZFZVQQNOSA-N
• XLogP: 5.42
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate?

The IUPAC name of cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate (CID 10278991) is cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate.

What is the SMILES notation for cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate?

The canonical SMILES for cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)OC3CCCC3)n2)cc1.

What is the InChIKey of cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate?

The InChIKey is AEFQWFDPGWKRNM-ZFZVQQNOSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-21-11-13-22(14-12-21)25(17-20-29-18-4-5-19-29)26-10-6-7-23(28-26)15-16-27(30)31-24-8-2-3-9-24/h6-7,10-17,24H,2-5,8-9,18-20H2,1H3/b16-15+,25-17+.

What are the key properties of cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate?

cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 416.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 10278991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).