[(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole

C27H31NO5 — CID 142163684

IUPAC[(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole
SMILESC/C=C\C=C/C=C/OC(=O)N1CCC(c2ccccc2)CC1.COc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO2.C8H8O3/c1-2-3-4-5-9-16-22-19(21)20-14-12-18(13-15-20)17-10-7-6-8-11-17;1-9-6-2-3-7-8(4-6)11-5-10-7/h2-11,16,18H,12-15H2,1H3;2-4H,5H2,1H3/b3-2-,5-4-,16-9+;
InChIKeyIEXSNYDPQWMVBK-BATSZPOCSA-N
MW449.55 g/mol
LogP6.07
Rot. Bonds5

About [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole

[(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole (PubChem CID 142163684) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole.

Molecular Properties

Compound Name[(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole
PubChem CID142163684
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name[(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole
SMILESC/C=C\C=C/C=C/OC(=O)N1CCC(c2ccccc2)CC1.COc1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO2.C8H8O3/c1-2-3-4-5-9-16-22-19(21)20-14-12-18(13-15-20)17-10-7-6-8-11-17;1-9-6-2-3-7-8(4-6)11-5-10-7/h2-11,16,18H,12-15H2,1H3;2-4H,5H2,1H3/b3-2-,5-4-,16-9+;
InChIKeyIEXSNYDPQWMVBK-BATSZPOCSA-N
XLogP6.07
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole?
The IUPAC name of [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole (CID 142163684) is [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole.
What is the SMILES notation for [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole?
The canonical SMILES for [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole is C/C=C\C=C/C=C/OC(=O)N1CCC(c2ccccc2)CC1.COc1ccc2c(c1)OCO2.
What is the InChIKey of [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole?
The InChIKey is IEXSNYDPQWMVBK-BATSZPOCSA-N. The full InChI is InChI=1S/C19H23NO2.C8H8O3/c1-2-3-4-5-9-16-22-19(21)20-14-12-18(13-15-20)17-10-7-6-8-11-17;1-9-6-2-3-7-8(4-6)11-5-10-7/h2-11,16,18H,12-15H2,1H3;2-4H,5H2,1H3/b3-2-,5-4-,16-9+;.
What are the key properties of [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole?
[(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole has a molecular weight of 449.55 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3Z,5Z)-hepta-1,3,5-trienyl] 4-phenylpiperidine-1-carboxylate;5-methoxy-1,3-benzodioxole is sourced from PubChem (CID 142163684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).