[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate

C24H25N3O3 — CID 58985893

IUPAC[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cccc(/C=C(\C#N)C(=O)N[C@H](c2ccccc2)C2CCCC2)n1
InChIInChI=1S/C24H25N3O3/c1-17(28)30-16-22-13-7-12-21(26-22)14-20(15-25)24(29)27-23(19-10-5-6-11-19)18-8-3-2-4-9-18/h2-4,7-9,12-14,19,23H,5-6,10-11,16H2,1H3,(H,27,29)/b20-14+/t23-/m1/s1
InChIKeyPNLNYMBRVAHQEQ-POEBIKTISA-N
MW403.48 g/mol
LogP4.10
Rot. Bonds7

About [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate

[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate (PubChem CID 58985893) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate
PubChem CID58985893
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cccc(/C=C(\C#N)C(=O)N[C@H](c2ccccc2)C2CCCC2)n1
InChIInChI=1S/C24H25N3O3/c1-17(28)30-16-22-13-7-12-21(26-22)14-20(15-25)24(29)27-23(19-10-5-6-11-19)18-8-3-2-4-9-18/h2-4,7-9,12-14,19,23H,5-6,10-11,16H2,1H3,(H,27,29)/b20-14+/t23-/m1/s1
InChIKeyPNLNYMBRVAHQEQ-POEBIKTISA-N
XLogP4.10
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate?
The IUPAC name of [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate (CID 58985893) is [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate.
What is the SMILES notation for [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate?
The canonical SMILES for [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate is CC(=O)OCc1cccc(/C=C(\C#N)C(=O)N[C@H](c2ccccc2)C2CCCC2)n1.
What is the InChIKey of [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate?
The InChIKey is PNLNYMBRVAHQEQ-POEBIKTISA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17(28)30-16-22-13-7-12-21(26-22)14-20(15-25)24(29)27-23(19-10-5-6-11-19)18-8-3-2-4-9-18/h2-4,7-9,12-14,19,23H,5-6,10-11,16H2,1H3,(H,27,29)/b20-14+/t23-/m1/s1.
What are the key properties of [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate?
[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate has a molecular weight of 403.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate is sourced from PubChem (CID 58985893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).