[(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C20H27N3O2 — CID 155495917

IUPAC[(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCC(C)n1c(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)nc2ccccc21
InChIInChI=1S/C20H27N3O2/c1-13(2)23-17-6-4-3-5-16(17)21-19(23)10-22-9-15-14(11-24)18-7-8-20(15,12-22)25-18/h3-6,13-15,18,24H,7-12H2,1-2H3/t14-,15+,18+,20+/m0/s1
InChIKeyQJOXJOMHBGOKGO-QHDJUILOSA-N
MW341.45 g/mol
LogP2.59
Rot. Bonds4

About [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

[(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 155495917) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID155495917
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name[(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCC(C)n1c(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)nc2ccccc21
InChIInChI=1S/C20H27N3O2/c1-13(2)23-17-6-4-3-5-16(17)21-19(23)10-22-9-15-14(11-24)18-7-8-20(15,12-22)25-18/h3-6,13-15,18,24H,7-12H2,1-2H3/t14-,15+,18+,20+/m0/s1
InChIKeyQJOXJOMHBGOKGO-QHDJUILOSA-N
XLogP2.59
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)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-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 155495917) is [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)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-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is CC(C)n1c(CN2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)nc2ccccc21.
What is the InChIKey of [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is QJOXJOMHBGOKGO-QHDJUILOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(2)23-17-6-4-3-5-16(17)21-19(23)10-22-9-15-14(11-24)18-7-8-20(15,12-22)25-18/h3-6,13-15,18,24H,7-12H2,1-2H3/t14-,15+,18+,20+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
[(1S,5S,6R,7R)-3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 341.45 g/mol, XLogP of 2.59, 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-[(1-propan-2-ylbenzimidazol-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 155495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).