[(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C21H27N3O2 — CID 155509197

IUPAC[(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCc1cc(C)n(-c2cccc(CN3C[C@@H]4[C@H](CO)[C@H]5CC[C@]4(C3)O5)c2)n1
InChIInChI=1S/C21H27N3O2/c1-14-8-15(2)24(22-14)17-5-3-4-16(9-17)10-23-11-19-18(12-25)20-6-7-21(19,13-23)26-20/h3-5,8-9,18-20,25H,6-7,10-13H2,1-2H3/t18-,19+,20+,21+/m0/s1
InChIKeyPPOAOBCKFBOHJO-DOIPELPJSA-N
MW353.47 g/mol
LogP2.46
Rot. Bonds4

About [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

[(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 155509197) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID155509197
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name[(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCc1cc(C)n(-c2cccc(CN3C[C@@H]4[C@H](CO)[C@H]5CC[C@]4(C3)O5)c2)n1
InChIInChI=1S/C21H27N3O2/c1-14-8-15(2)24(22-14)17-5-3-4-16(9-17)10-23-11-19-18(12-25)20-6-7-21(19,13-23)26-20/h3-5,8-9,18-20,25H,6-7,10-13H2,1-2H3/t18-,19+,20+,21+/m0/s1
InChIKeyPPOAOBCKFBOHJO-DOIPELPJSA-N
XLogP2.46
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 155509197) is [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is Cc1cc(C)n(-c2cccc(CN3C[C@@H]4[C@H](CO)[C@H]5CC[C@]4(C3)O5)c2)n1.
What is the InChIKey of [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is PPOAOBCKFBOHJO-DOIPELPJSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-14-8-15(2)24(22-14)17-5-3-4-16(9-17)10-23-11-19-18(12-25)20-6-7-21(19,13-23)26-20/h3-5,8-9,18-20,25H,6-7,10-13H2,1-2H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
[(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 353.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-3-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 155509197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).