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

C19H25NO3 — CID 154822305

IUPAC1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C19H25NO3/c1-13-2-4-14(5-3-13)6-7-18(22)20-10-16-15(11-21)17-8-9-19(16,12-20)23-17/h2-5,15-17,21H,6-12H2,1H3/t15-,16+,17+,19+/m0/s1
InChIKeyHDRNKKBPCPEQMH-DODZYUBVSA-N
MW315.41 g/mol
LogP1.93
Rot. Bonds4

About 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

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 (PubChem CID 154822305) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID154822305
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1
InChIInChI=1S/C19H25NO3/c1-13-2-4-14(5-3-13)6-7-18(22)20-10-16-15(11-21)17-8-9-19(16,12-20)23-17/h2-5,15-17,21H,6-12H2,1H3/t15-,16+,17+,19+/m0/s1
InChIKeyHDRNKKBPCPEQMH-DODZYUBVSA-N
XLogP1.93
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(2-methoxyphenyl)propan-1-one
CID 155912226
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[2-[(4-methylphenyl)methyl]phenyl]methanone
CID 154820760
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
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
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 154819873
N-[[(1S,5S,6R,7R)-3-(1-methylcyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(4-methylphenyl)acetamide
CID 155510144
N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
CID 155495855
2-[(1S,5S,6R,7R)-6-[[3-(4-methylphenyl)propanoylamino]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]acetic acid
CID 155497788
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
CID 155915142
1-[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 164697172
N-[[(1S,5S,6R,7R)-3-(cyclobutylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-3-(4-methylphenyl)propanamide;formic acid
CID 155940343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CCC(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)cc1.
What is the InChIKey of 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?
The InChIKey is HDRNKKBPCPEQMH-DODZYUBVSA-N. The full InChI is InChI=1S/C19H25NO3/c1-13-2-4-14(5-3-13)6-7-18(22)20-10-16-15(11-21)17-8-9-19(16,12-20)23-17/h2-5,15-17,21H,6-12H2,1H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 315.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154822305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).