(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

C20H23N3O3 — CID 98066725

IUPAC(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
SMILESCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(c4ccncc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C20H23N3O3/c1-22-12-20-7-2-15(26-20)16(17(20)19(22)25)18(24)23-10-5-14(6-11-23)13-3-8-21-9-4-13/h2-4,7-9,14-17H,5-6,10-12H2,1H3/t15-,16-,17+,20+/m0/s1
InChIKeyYAFNSGRWAMGEPN-MIALQEHNSA-N
MW353.42 g/mol
LogP1.20
Rot. Bonds2

About (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

(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 (PubChem CID 98066725) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98066725
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(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
SMILESCN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(c4ccncc4)CC2)[C@@H]3C1=O
InChIInChI=1S/C20H23N3O3/c1-22-12-20-7-2-15(26-20)16(17(20)19(22)25)18(24)23-10-5-14(6-11-23)13-3-8-21-9-4-13/h2-4,7-9,14-17H,5-6,10-12H2,1H3/t15-,16-,17+,20+/m0/s1
InChIKeyYAFNSGRWAMGEPN-MIALQEHNSA-N
XLogP1.20
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
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
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
(1S,5S,6R,7R)-3-propan-2-yl-6-(4-pyridin-3-yloxypiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 51872879
(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,7R)-6-[4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 124822212
(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
(1S,7R)-6-(4-methyl-1,4-diazepane-1-carbonyl)-3-pentan-3-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133123747
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,5R,6S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 98210897

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@]23C=C[C@H](O2)[C@H](C(=O)N2CCC(c4ccncc4)CC2)[C@@H]3C1=O.
What is the InChIKey of (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?
The InChIKey is YAFNSGRWAMGEPN-MIALQEHNSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-12-20-7-2-15(26-20)16(17(20)19(22)25)18(24)23-10-5-14(6-11-23)13-3-8-21-9-4-13/h2-4,7-9,14-17H,5-6,10-12H2,1H3/t15-,16-,17+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 353.42 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98066725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).