1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate

C27H34N4O3 — CID 500112

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate
SMILESCC1CCCN(/N=N/c2ccc(C(O)(C(=O)OC3CN4CCC3CC4)c3ccccc3)cc2)C1
InChIInChI=1S/C27H34N4O3/c1-20-6-5-15-31(18-20)29-28-24-11-9-23(10-12-24)27(33,22-7-3-2-4-8-22)26(32)34-25-19-30-16-13-21(25)14-17-30/h2-4,7-12,20-21,25,33H,5-6,13-19H2,1H3/b29-28+
InChIKeySZTCVIJRGVLUNV-ZQHSETAFSA-N
MW462.59 g/mol
LogP4.29
Rot. Bonds6

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate (PubChem CID 500112) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate
PubChem CID500112
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate
SMILESCC1CCCN(/N=N/c2ccc(C(O)(C(=O)OC3CN4CCC3CC4)c3ccccc3)cc2)C1
InChIInChI=1S/C27H34N4O3/c1-20-6-5-15-31(18-20)29-28-24-11-9-23(10-12-24)27(33,22-7-3-2-4-8-22)26(32)34-25-19-30-16-13-21(25)14-17-30/h2-4,7-12,20-21,25,33H,5-6,13-19H2,1H3/b29-28+
InChIKeySZTCVIJRGVLUNV-ZQHSETAFSA-N
XLogP4.29
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate (CID 500112) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate is CC1CCCN(/N=N/c2ccc(C(O)(C(=O)OC3CN4CCC3CC4)c3ccccc3)cc2)C1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate?
The InChIKey is SZTCVIJRGVLUNV-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-20-6-5-15-31(18-20)29-28-24-11-9-23(10-12-24)27(33,22-7-3-2-4-8-22)26(32)34-25-19-30-16-13-21(25)14-17-30/h2-4,7-12,20-21,25,33H,5-6,13-19H2,1H3/b29-28+.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate has a molecular weight of 462.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[4-[(3-methylpiperidin-1-yl)diazenyl]phenyl]-2-phenylacetate is sourced from PubChem (CID 500112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).