acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide

C25H31N3O5 — CID 171321741

IUPACacetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(=O)O.Cc1cc(CN2C[C@@H]3[C@H](CNC(=O)C=Cc4ccccc4)[C@H]4CC[C@]3(C2)O4)on1
InChIInChI=1S/C23H27N3O3.C2H4O2/c1-16-11-18(29-25-16)13-26-14-20-19(21-9-10-23(20,15-26)28-21)12-24-22(27)8-7-17-5-3-2-4-6-17;1-2(3)4/h2-8,11,19-21H,9-10,12-15H2,1H3,(H,24,27);1H3,(H,3,4)/t19-,20+,21+,23+;/m0./s1
InChIKeyJGBIHFJQWINQSD-PRDIJZEFSA-N
MW453.54 g/mol
LogP2.88
Rot. Bonds6

About acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide

acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 171321741) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Nameacetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
PubChem CID171321741
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameacetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
SMILESCC(=O)O.Cc1cc(CN2C[C@@H]3[C@H](CNC(=O)C=Cc4ccccc4)[C@H]4CC[C@]3(C2)O4)on1
InChIInChI=1S/C23H27N3O3.C2H4O2/c1-16-11-18(29-25-16)13-26-14-20-19(21-9-10-23(20,15-26)28-21)12-24-22(27)8-7-17-5-3-2-4-6-17;1-2(3)4/h2-8,11,19-21H,9-10,12-15H2,1H3,(H,24,27);1H3,(H,3,4)/t19-,20+,21+,23+;/m0./s1
InChIKeyJGBIHFJQWINQSD-PRDIJZEFSA-N
XLogP2.88
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155494774
N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171339584
(E)-N-[[(1S,5S,6R,7R)-3-(5-methyl-2-pyridinyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 169418383
formic acid;(E)-N-[[(1S,5S,6R,7R)-3-(2-imidazol-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171689585
N-[[(1S,5S,6R,7R)-3-(3-cyanopyrazin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide
CID 171325895
N-[[(1S,5S,6R,7R)-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopropanecarboxamide
CID 155509045
N-[[(1S,5S,6R,7R)-3-benzyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-methylsulfanylacetamide;formic acid
CID 155939415
5-ethyl-N-[[(1S,5S,6R,7R)-3-[(5-ethylthiophen-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 155491427
5-ethyl-N-[[(1S,5S,6R,7R)-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1,2-oxazole-3-carboxamide
CID 169416983
formic acid;4-methyl-N-[[(1S,5S,6R,7R)-3-[(3-methyl-2-pyridinyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pentanamide
CID 155939571
formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide
CID 171339730
2-[[(1S,5S,6R,7R)-6-[(butanoylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methyl]benzoic acid
CID 155508463

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide (CID 171321741) is acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is CC(=O)O.Cc1cc(CN2C[C@@H]3[C@H](CNC(=O)C=Cc4ccccc4)[C@H]4CC[C@]3(C2)O4)on1.
What is the InChIKey of acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is JGBIHFJQWINQSD-PRDIJZEFSA-N. The full InChI is InChI=1S/C23H27N3O3.C2H4O2/c1-16-11-18(29-25-16)13-26-14-20-19(21-9-10-23(20,15-26)28-21)12-24-22(27)8-7-17-5-3-2-4-6-17;1-2(3)4/h2-8,11,19-21H,9-10,12-15H2,1H3,(H,24,27);1H3,(H,3,4)/t19-,20+,21+,23+;/m0./s1.
What are the key properties of acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide?
acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[[(1S,5S,6R,7R)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 171321741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).