(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H25N3O3 — CID 95807074

IUPAC(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(c4ccncc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C21H25N3O3/c1-2-23-13-21-8-3-16(27-21)17(18(21)20(23)26)19(25)24-11-6-15(7-12-24)14-4-9-22-10-5-14/h3-5,8-10,15-18H,2,6-7,11-13H2,1H3/t16-,17-,18+,21-/m0/s1
InChIKeyVSEZDCVWCRRUNX-UGNRZPKXSA-N
MW367.45 g/mol
LogP1.59
Rot. Bonds3

About (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 95807074) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID95807074
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(c4ccncc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C21H25N3O3/c1-2-23-13-21-8-3-16(27-21)17(18(21)20(23)26)19(25)24-11-6-15(7-12-24)14-4-9-22-10-5-14/h3-5,8-10,15-18H,2,6-7,11-13H2,1H3/t16-,17-,18+,21-/m0/s1
InChIKeyVSEZDCVWCRRUNX-UGNRZPKXSA-N
XLogP1.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one with MolForge

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Related Compounds

(1S,5S,6R,7S)-3-methyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98066725
(1S,5S,6R,7R)-3-ethyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95849237
(1S,7R)-6-(azetidine-1-carbonyl)-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133137755
ethyl 4-[(1R,5R,6R,7R)-4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
CID 98210546
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
(1S,5R,6R,7R)-3-ethyl-6-(4-oxospiro[1,3-dihydroquinazoline-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124830620
(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70767403
N-[2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 70782626
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930
(1R,7S)-6-(azetidine-1-carbonyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70725174
3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110242492
(1S,7R)-3-(2-ethoxyethyl)-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133114920

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 95807074) is (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(c4ccncc4)CC2)[C@@H]3C1=O.
What is the InChIKey of (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is VSEZDCVWCRRUNX-UGNRZPKXSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-23-13-21-8-3-16(27-21)17(18(21)20(23)26)19(25)24-11-6-15(7-12-24)14-4-9-22-10-5-14/h3-5,8-10,15-18H,2,6-7,11-13H2,1H3/t16-,17-,18+,21-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 367.45 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 95807074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).