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

C27H32N2O2 — CID 10278991

IUPACcyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)OC3CCCC3)n2)cc1
InChIInChI=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+
InChIKeyAEFQWFDPGWKRNM-ZFZVQQNOSA-N
MW416.57 g/mol
LogP5.42
Rot. Bonds7

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 Namecyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
PubChem CID10278991
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Namecyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)OC3CCCC3)n2)cc1
InChIInChI=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+
InChIKeyAEFQWFDPGWKRNM-ZFZVQQNOSA-N
XLogP5.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).