[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate

C26H35NO3 — CID 10319350

IUPAC[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
SMILESC=CCCC[C@H]1CC(=O)C=CN1C(=O)O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-4-5-7-14-21-19-22(28)17-18-27(21)25(29)30-24-16-11-10-15-23(24)26(2,3)20-12-8-6-9-13-20/h4,6,8-9,12-13,17-18,21,23-24H,1,5,7,10-11,14-16,19H2,2-3H3/t21-,23-,24-/m0/s1
InChIKeySSPGIZXBVWYZGE-XWGVYQGASA-N
MW409.57 g/mol
LogP6.17
Rot. Bonds7

About [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate

[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 10319350) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
PubChem CID10319350
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate
SMILESC=CCCC[C@H]1CC(=O)C=CN1C(=O)O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C26H35NO3/c1-4-5-7-14-21-19-22(28)17-18-27(21)25(29)30-24-16-11-10-15-23(24)26(2,3)20-12-8-6-9-13-20/h4,6,8-9,12-13,17-18,21,23-24H,1,5,7,10-11,14-16,19H2,2-3H3/t21-,23-,24-/m0/s1
InChIKeySSPGIZXBVWYZGE-XWGVYQGASA-N
XLogP6.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate (CID 10319350) is [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate is C=CCCC[C@H]1CC(=O)C=CN1C(=O)O[C@H]1CCCC[C@@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is SSPGIZXBVWYZGE-XWGVYQGASA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-5-7-14-21-19-22(28)17-18-27(21)25(29)30-24-16-11-10-15-23(24)26(2,3)20-12-8-6-9-13-20/h4,6,8-9,12-13,17-18,21,23-24H,1,5,7,10-11,14-16,19H2,2-3H3/t21-,23-,24-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate?
[(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-oxo-2-pent-4-enyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 10319350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).