(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine

C23H28N2O6 — CID 162319685

IUPAC(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine
SMILESCCOc1ncccc1OC[C@@H]1CNCC[C@H]1c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2O2.C4H4O4/c1-2-22-19-18(9-6-11-21-19)23-14-16-13-20-12-10-17(16)15-7-4-3-5-8-15;5-3(6)1-2-4(7)8/h3-9,11,16-17,20H,2,10,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1
InChIKeyYHQUFKVFXAIUNY-PDMJLPKPSA-N
MW428.49 g/mol
LogP2.96
Rot. Bonds8

About (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine

(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine (PubChem CID 162319685) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine
PubChem CID162319685
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine
SMILESCCOc1ncccc1OC[C@@H]1CNCC[C@H]1c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2O2.C4H4O4/c1-2-22-19-18(9-6-11-21-19)23-14-16-13-20-12-10-17(16)15-7-4-3-5-8-15;5-3(6)1-2-4(7)8/h3-9,11,16-17,20H,2,10,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1
InChIKeyYHQUFKVFXAIUNY-PDMJLPKPSA-N
XLogP2.96
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine?
The IUPAC name of (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine (CID 162319685) is (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine?
The canonical SMILES for (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine is CCOc1ncccc1OC[C@@H]1CNCC[C@H]1c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine?
The InChIKey is YHQUFKVFXAIUNY-PDMJLPKPSA-N. The full InChI is InChI=1S/C19H24N2O2.C4H4O4/c1-2-22-19-18(9-6-11-21-19)23-14-16-13-20-12-10-17(16)15-7-4-3-5-8-15;5-3(6)1-2-4(7)8/h3-9,11,16-17,20H,2,10,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-,17-;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine?
(E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine has a molecular weight of 428.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-ethoxy-3-[[(3S,4R)-4-phenylpiperidin-3-yl]methoxy]pyridine is sourced from PubChem (CID 162319685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).