[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate

C34H37N3O5 — CID 154636704

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate (PubChem CID 154636704) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate
• PubChem CID: 154636704
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate
• SMILES: O=Cc1ccc(COc2ccc(C(=O)N3CCC(NC(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)CC3)cc2)cc1
• InChI: InChI=1S/C34H37N3O5/c38-23-25-6-8-26(9-7-25)24-41-30-12-10-28(11-13-30)32(39)37-20-16-34(17-21-37,29-4-2-1-3-5-29)35-33(40)42-31-22-36-18-14-27(31)15-19-36/h1-13,23,27,31H,14-22,24H2,(H,35,40)/t31-/m0/s1
• InChIKey: SURFIOXWWZNOIP-HKBQPEDESA-N
• XLogP: 5.03
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate (CID 154636704) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate is O=Cc1ccc(COc2ccc(C(=O)N3CCC(NC(=O)O[C@H]4CN5CCC4CC5)(c4ccccc4)CC3)cc2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate?

The InChIKey is SURFIOXWWZNOIP-HKBQPEDESA-N. The full InChI is InChI=1S/C34H37N3O5/c38-23-25-6-8-26(9-7-25)24-41-30-12-10-28(11-13-30)32(39)37-20-16-34(17-21-37,29-4-2-1-3-5-29)35-33(40)42-31-22-36-18-14-27(31)15-19-36/h1-13,23,27,31H,14-22,24H2,(H,35,40)/t31-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate has a molecular weight of 567.69 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate is sourced from PubChem (CID 154636704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).