[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate

C35H39N3O5 — CID 90203159

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90203159) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90203159
• Molecular Formula: C35H39N3O5
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.29
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=Cc1ccc(C(=O)N2CCC(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)CC2)cc1
• InChI: InChI=1S/C35H39N3O5/c39-23-25-9-11-29(12-10-25)34(40)38-19-13-26(14-20-38)24-42-31-8-4-7-30(21-31)33(28-5-2-1-3-6-28)36-35(41)43-32-22-37-17-15-27(32)16-18-37/h1-12,21,23,26-27,32-33H,13-20,22,24H2,(H,36,41)/t32-,33-/m0/s1
• InChIKey: HNEDMFGOQZLFSP-LQJZCPKCSA-N
• XLogP: 5.34
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	5.34
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-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90203159) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate is O=Cc1ccc(C(=O)N2CCC(COc3cccc([C@@H](NC(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)c3)CC2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is HNEDMFGOQZLFSP-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H39N3O5/c39-23-25-9-11-29(12-10-25)34(40)38-19-13-26(14-20-38)24-42-31-8-4-7-30(21-31)33(28-5-2-1-3-6-28)36-35(41)43-32-22-37-17-15-27(32)16-18-37/h1-12,21,23,26-27,32-33H,13-20,22,24H2,(H,36,41)/t32-,33-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 581.71 g/mol, XLogP of 5.34, 9 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-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90203159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).