8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride

C23H32ClN3O — CID 68685871

IUPAC8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
SMILESCCCCC(CC)c1nc2c(ccc3[nH]cc(C4CN5CCC4CC5)c32)o1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-3-5-6-15(4-2)23-25-22-20(27-23)8-7-19-21(22)17(13-24-19)18-14-26-11-9-16(18)10-12-26;/h7-8,13,15-16,18,24H,3-6,9-12,14H2,1-2H3;1H
InChIKeyMRZGSLCNNBIFDQ-UHFFFAOYSA-N
MW401.98 g/mol
LogP6.22
Rot. Bonds6

About 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride

8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride (PubChem CID 68685871) has the molecular formula C23H32ClN3O and a molecular weight of 401.98 g/mol. Its IUPAC name is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride.

Molecular Properties

Compound Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
PubChem CID68685871
Molecular FormulaC23H32ClN3O
Molecular Weight401.98 g/mol
Exact Mass401.22
IUPAC Name8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride
SMILESCCCCC(CC)c1nc2c(ccc3[nH]cc(C4CN5CCC4CC5)c32)o1.Cl
InChIInChI=1S/C23H31N3O.ClH/c1-3-5-6-15(4-2)23-25-22-20(27-23)8-7-19-21(22)17(13-24-19)18-14-26-11-9-16(18)10-12-26;/h7-8,13,15-16,18,24H,3-6,9-12,14H2,1-2H3;1H
InChIKeyMRZGSLCNNBIFDQ-UHFFFAOYSA-N
XLogP6.22
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The IUPAC name of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride (CID 68685871) is 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride.
What is the SMILES notation for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The canonical SMILES for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride is CCCCC(CC)c1nc2c(ccc3[nH]cc(C4CN5CCC4CC5)c32)o1.Cl.
What is the InChIKey of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
The InChIKey is MRZGSLCNNBIFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O.ClH/c1-3-5-6-15(4-2)23-25-22-20(27-23)8-7-19-21(22)17(13-24-19)18-14-26-11-9-16(18)10-12-26;/h7-8,13,15-16,18,24H,3-6,9-12,14H2,1-2H3;1H.
What are the key properties of 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride?
8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride has a molecular weight of 401.98 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-azabicyclo[2.2.2]octan-3-yl)-2-heptan-3-yl-6H-pyrrolo[3,2-e][1,3]benzoxazole;hydrochloride is sourced from PubChem (CID 68685871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).