ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H25NO6 — CID 23631010

IUPACethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC=C(/C=C/C(=O)O[C@H](C)C#CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H25NO6/c1-3-28-23(27)24-15-7-10-19(16-24)12-14-22(26)30-18(2)11-13-21(25)29-17-20-8-5-4-6-9-20/h4-6,8-10,12,14,18H,3,7,15-17H2,1-2H3/b14-12+/t18-/m1/s1
InChIKeyPDYWOYBCCJYHEY-QIXNEVBVSA-N
MW411.45 g/mol
LogP3.01
Rot. Bonds6

About ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 23631010) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID23631010
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Nameethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC=C(/C=C/C(=O)O[C@H](C)C#CC(=O)OCc2ccccc2)C1
InChIInChI=1S/C23H25NO6/c1-3-28-23(27)24-15-7-10-19(16-24)12-14-22(26)30-18(2)11-13-21(25)29-17-20-8-5-4-6-9-20/h4-6,8-10,12,14,18H,3,7,15-17H2,1-2H3/b14-12+/t18-/m1/s1
InChIKeyPDYWOYBCCJYHEY-QIXNEVBVSA-N
XLogP3.01
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 5-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
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CID 59426502
benzyl (E)-4-[(E)-3-(3,6-dihydro-2H-thiopyran-5-yl)prop-2-enoyl]oxypent-2-enoate
CID 20782587
ethyl 5-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
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4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid
CID 163626387
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
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benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-[cyano-(2-methylphenyl)methyl]piperazine-1-carboxylate
CID 110349721
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 143937845
ethyl 4-(3-phenylprop-2-enoyl)piperazine-1-carboxylate
CID 3334141

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 23631010) is ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CCC=C(/C=C/C(=O)O[C@H](C)C#CC(=O)OCc2ccccc2)C1.
What is the InChIKey of ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PDYWOYBCCJYHEY-QIXNEVBVSA-N. The full InChI is InChI=1S/C23H25NO6/c1-3-28-23(27)24-15-7-10-19(16-24)12-14-22(26)30-18(2)11-13-21(25)29-17-20-8-5-4-6-9-20/h4-6,8-10,12,14,18H,3,7,15-17H2,1-2H3/b14-12+/t18-/m1/s1.
What are the key properties of ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-oxo-3-[(2R)-5-oxo-5-phenylmethoxypent-3-yn-2-yl]oxyprop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 23631010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).