ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

C25H31N3O6 — CID 5307458

IUPACethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(OCC)cc3)C4C2=O)CC1
InChIInChI=1S/C25H31N3O6/c1-3-32-18-7-5-16(6-8-18)26-22(29)20-19-9-12-25(34-19)15-28(23(30)21(20)25)17-10-13-27(14-11-17)24(31)33-4-2/h5-9,12,17,19-21H,3-4,10-11,13-15H2,1-2H3,(H,26,29)
InChIKeyRDEGGAFXQVIETE-UHFFFAOYSA-N
MW469.54 g/mol
LogP2.43
Rot. Bonds6

About ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate

ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (PubChem CID 5307458) has the molecular formula C25H31N3O6 and a molecular weight of 469.54 g/mol. Its IUPAC name is ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
PubChem CID5307458
Molecular FormulaC25H31N3O6
Molecular Weight469.54 g/mol
Exact Mass469.22
IUPAC Nameethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(OCC)cc3)C4C2=O)CC1
InChIInChI=1S/C25H31N3O6/c1-3-32-18-7-5-16(6-8-18)26-22(29)20-19-9-12-25(34-19)15-28(23(30)21(20)25)17-10-13-27(14-11-17)24(31)33-4-2/h5-9,12,17,19-21H,3-4,10-11,13-15H2,1-2H3,(H,26,29)
InChIKeyRDEGGAFXQVIETE-UHFFFAOYSA-N
XLogP2.43
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate (CID 5307458) is ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CC34C=CC(O3)C(C(=O)Nc3ccc(OCC)cc3)C4C2=O)CC1.
What is the InChIKey of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
The InChIKey is RDEGGAFXQVIETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6/c1-3-32-18-7-5-16(6-8-18)26-22(29)20-19-9-12-25(34-19)15-28(23(30)21(20)25)17-10-13-27(14-11-17)24(31)33-4-2/h5-9,12,17,19-21H,3-4,10-11,13-15H2,1-2H3,(H,26,29).
What are the key properties of ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate?
ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 5307458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).