3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C21H23N3O4 — CID 110242492

IUPAC3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCN1CC23C=CC(O2)C(C(=O)N2CCC(C(=O)c4cccnc4)CC2)C3C1=O
InChIInChI=1S/C21H23N3O4/c1-23-12-21-7-4-15(28-21)16(17(21)20(23)27)19(26)24-9-5-13(6-10-24)18(25)14-3-2-8-22-11-14/h2-4,7-8,11,13,15-17H,5-6,9-10,12H2,1H3
InChIKeyGOYOXEZNFXTNQR-UHFFFAOYSA-N
MW381.43 g/mol
LogP0.91
Rot. Bonds3

About 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 110242492) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID110242492
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCN1CC23C=CC(O2)C(C(=O)N2CCC(C(=O)c4cccnc4)CC2)C3C1=O
InChIInChI=1S/C21H23N3O4/c1-23-12-21-7-4-15(28-21)16(17(21)20(23)27)19(26)24-9-5-13(6-10-24)18(25)14-3-2-8-22-11-14/h2-4,7-8,11,13,15-17H,5-6,9-10,12H2,1H3
InChIKeyGOYOXEZNFXTNQR-UHFFFAOYSA-N
XLogP0.91
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,5S,6R,7S)-3-methyl-6-(4-pyridin-3-ylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 72851352
(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-methyl-6-(1-methyl-4-oxospiro[3H-pyrido[2,3-d]pyrimidine-2,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807567
6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 110220601
(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
(1R,5S,6R,7S)-3-methyl-6-(spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 135100272
(1R,5R,6R,7R)-4-oxo-3-pyridin-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124721896
(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99941001
1-[4-(pyridine-3-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 152798944
(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-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of 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) is 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CN1CC23C=CC(O2)C(C(=O)N2CCC(C(=O)c4cccnc4)CC2)C3C1=O.
What is the InChIKey of 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is GOYOXEZNFXTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-23-12-21-7-4-15(28-21)16(17(21)20(23)27)19(26)24-9-5-13(6-10-24)18(25)14-3-2-8-22-11-14/h2-4,7-8,11,13,15-17H,5-6,9-10,12H2,1H3.
What are the key properties of 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 381.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-(pyridine-3-carbonyl)piperidine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 110242492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).