1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate

C31H36N4O3 — CID 130446674

About 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 130446674) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 130446674
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate
• SMILES: O=Cc1ccc2c(c1)nnn2CC/C=C/c1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1
• InChI: InChI=1S/C31H36N4O3/c36-22-24-10-11-28-27(20-24)32-33-35(28)16-5-2-7-23-8-6-9-26(19-23)31(14-3-1-4-15-31)30(37)38-29-21-34-17-12-25(29)13-18-34/h2,6-11,19-20,22,25,29H,1,3-5,12-18,21H2/b7-2+
• InChIKey: CHESGILCZLJRKD-FARCUNLSSA-N
• XLogP: 5.19
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate (CID 130446674) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate is O=Cc1ccc2c(c1)nnn2CC/C=C/c1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is CHESGILCZLJRKD-FARCUNLSSA-N. The full InChI is InChI=1S/C31H36N4O3/c36-22-24-10-11-28-27(20-24)32-33-35(28)16-5-2-7-23-8-6-9-26(19-23)31(14-3-1-4-15-31)30(37)38-29-21-34-17-12-25(29)13-18-34/h2,6-11,19-20,22,25,29H,1,3-5,12-18,21H2/b7-2+.

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate?

1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 512.65 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-4-(5-formylbenzotriazol-1-yl)but-1-enyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130446674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).