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

C21H30N2O2 — CID 155492968

IUPAC1-[(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
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)C(C)(C)c3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H30N2O2/c1-20(2,15-8-6-5-7-9-15)19(24)23-13-17-16(12-22(3)4)18-10-11-21(17,14-23)25-18/h5-9,16-18H,10-14H2,1-4H3/t16-,17+,18+,21+/m0/s1
InChIKeyBPFNNWCJOIFJRI-XKGFGPFHSA-N
MW342.48 g/mol
LogP2.53
Rot. Bonds4

About 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

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 (PubChem CID 155492968) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 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-methyl-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(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
PubChem CID155492968
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[(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
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)C(C)(C)c3ccccc3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H30N2O2/c1-20(2,15-8-6-5-7-9-15)19(24)23-13-17-16(12-22(3)4)18-10-11-21(17,14-23)25-18/h5-9,16-18H,10-14H2,1-4H3/t16-,17+,18+,21+/m0/s1
InChIKeyBPFNNWCJOIFJRI-XKGFGPFHSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 52.53
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-methyl-2-phenylpropan-1-one with MolForge

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Related Compounds

2-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]chromen-4-one
CID 162636179
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
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
[(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
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
(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
[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-(3-fluoro-5-methylphenyl)methanone
CID 154820866
(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
(2-amino-1,3-thiazol-4-yl)-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]methanone
CID 163307919
formic acid;methyl 6-[(1R,5R,6S,7S)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-3-carbonyl]pyridine-3-carboxylate
CID 171317280
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
1-[(1S,5S,6R,7R)-3-(2-ethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155505538

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-methyl-2-phenylpropan-1-one?
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-methyl-2-phenylpropan-1-one (CID 155492968) is 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.
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-methyl-2-phenylpropan-1-one?
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-methyl-2-phenylpropan-1-one is CN(C)C[C@H]1[C@H]2CN(C(=O)C(C)(C)c3ccccc3)C[C@]23CC[C@H]1O3.
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-methyl-2-phenylpropan-1-one?
The InChIKey is BPFNNWCJOIFJRI-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-20(2,15-8-6-5-7-9-15)19(24)23-13-17-16(12-22(3)4)18-10-11-21(17,14-23)25-18/h5-9,16-18H,10-14H2,1-4H3/t16-,17+,18+,21+/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-methyl-2-phenylpropan-1-one?
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 has a molecular weight of 342.48 g/mol, XLogP of 2.53, 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-methyl-2-phenylpropan-1-one is sourced from PubChem (CID 155492968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).