[1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate

C41H47N5O7 — CID 154636781

About [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate

[1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate (PubChem CID 154636781) has the molecular formula C41H47N5O7 and a molecular weight of 721.86 g/mol. Its IUPAC name is [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate
• PubChem CID: 154636781
• Molecular Formula: C41H47N5O7
• Molecular Weight: 721.86 g/mol
• Exact Mass: 721.35
• IUPAC Name: [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate
• SMILES: O=Cc1ccc(C(=O)N2CCC(COC(=O)Nc3ccc(C(=O)N4CCC(NC(=O)O[C@H]5CN6CCC5CC6)(c5ccccc5)CC4)cc3)CC2)cc1
• InChI: InChI=1S/C41H47N5O7/c47-27-29-6-8-32(9-7-29)37(48)45-22-14-30(15-23-45)28-52-39(50)42-35-12-10-33(11-13-35)38(49)46-24-18-41(19-25-46,34-4-2-1-3-5-34)43-40(51)53-36-26-44-20-16-31(36)17-21-44/h1-13,27,30-31,36H,14-26,28H2,(H,42,50)(H,43,51)/t36-/m0/s1
• InChIKey: VIKZFHVQRPHWTA-BHVANESWSA-N
• XLogP: 5.55
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate?

The IUPAC name of [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate (CID 154636781) is [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate.

What is the SMILES notation for [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate?

The canonical SMILES for [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate is O=Cc1ccc(C(=O)N2CCC(COC(=O)Nc3ccc(C(=O)N4CCC(NC(=O)O[C@H]5CN6CCC5CC6)(c5ccccc5)CC4)cc3)CC2)cc1.

What is the InChIKey of [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate?

The InChIKey is VIKZFHVQRPHWTA-BHVANESWSA-N. The full InChI is InChI=1S/C41H47N5O7/c47-27-29-6-8-32(9-7-29)37(48)45-22-14-30(15-23-45)28-52-39(50)42-35-12-10-33(11-13-35)38(49)46-24-18-41(19-25-46,34-4-2-1-3-5-34)43-40(51)53-36-26-44-20-16-31(36)17-21-44/h1-13,27,30-31,36H,14-26,28H2,(H,42,50)(H,43,51)/t36-/m0/s1.

What are the key properties of [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate?

[1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 721.86 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 154636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).