1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone

C20H28N2O2 — CID 154822380

IUPAC1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C20H28N2O2/c1-14-5-4-6-15(9-14)10-19(23)22-12-17-16(11-21(2)3)18-7-8-20(17,13-22)24-18/h4-6,9,16-18H,7-8,10-13H2,1-3H3/t16-,17+,18+,20+/m0/s1
InChIKeyZSCFWCKESZBYQN-JRBPQWBISA-N
MW328.46 g/mol
LogP2.11
Rot. Bonds4

About 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone

1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone (PubChem CID 154822380) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
PubChem CID154822380
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C20H28N2O2/c1-14-5-4-6-15(9-14)10-19(23)22-12-17-16(11-21(2)3)18-7-8-20(17,13-22)24-18/h4-6,9,16-18H,7-8,10-13H2,1-3H3/t16-,17+,18+,20+/m0/s1
InChIKeyZSCFWCKESZBYQN-JRBPQWBISA-N
XLogP2.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 155509758
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(3,5-dimethylphenyl)propan-1-one;formic acid
CID 155938693
(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-N-(3,5-dimethylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carboxamide
CID 154823684
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one
CID 154820317
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-methyl-2-phenylpropan-1-one
CID 155492968
2-(1,3-benzodioxol-5-yl)-1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 164689640
[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(1,3,7-trimethylindol-2-yl)methanone
CID 162636233
2-(3-methylphenyl)-N-[[(1S,5S,6R,7R)-3-(1H-pyrazole-5-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 165424147
(2,3-dichlorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone;formic acid
CID 163338129
(2-chloro-4-fluorophenyl)-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 154816001
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
CID 154822305
3-(3-chlorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]propan-1-one
CID 154819710

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone (CID 154822380) is 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2C[C@@H]3[C@H](CN(C)C)[C@H]4CC[C@]3(C2)O4)c1.
What is the InChIKey of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone?
The InChIKey is ZSCFWCKESZBYQN-JRBPQWBISA-N. The full InChI is InChI=1S/C20H28N2O2/c1-14-5-4-6-15(9-14)10-19(23)22-12-17-16(11-21(2)3)18-7-8-20(17,13-22)24-18/h4-6,9,16-18H,7-8,10-13H2,1-3H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone?
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone has a molecular weight of 328.46 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 154822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).