1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate

C51H50Cl2F2N4O9 — CID 118558495

About 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate

1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate (PubChem CID 118558495) has the molecular formula C51H50Cl2F2N4O9 and a molecular weight of 971.88 g/mol. Its IUPAC name is 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate
• PubChem CID: 118558495
• Molecular Formula: C51H50Cl2F2N4O9
• Molecular Weight: 971.88 g/mol
• Exact Mass: 970.29
• IUPAC Name: 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate
• SMILES: O=C([O-])C1CN(C(=O)c2ccc(COc3ccc(CN(C(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)cc2)C1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
• InChI: InChI=1S/C51H50Cl2F2N4O9/c52-42-26-57(64)27-43(53)40(42)23-39(36-14-17-44(67-50(54)55)45(22-36)66-30-32-6-7-32)47-41(49(61)62)25-59(47)48(60)35-12-8-33(9-13-35)29-65-38-15-10-31(11-16-38)24-58(37-4-2-1-3-5-37)51(63)68-46-28-56-20-18-34(46)19-21-56/h1-5,8-17,22,26-27,32,34,39,41,46-47,50H,6-7,18-21,23-25,28-30H2,(H-,61,62,64)/t39-,41?,46-,47?/m0/s1
• InChIKey: KOKUUOUOLVZUHM-HMSSVJBISA-N
• XLogP: 7.94
• TPSA: 145.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.88
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate?

The IUPAC name of 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate (CID 118558495) is 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate.

What is the SMILES notation for 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate?

The canonical SMILES for 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate is O=C([O-])C1CN(C(=O)c2ccc(COc3ccc(CN(C(=O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)cc2)C1[C@@H](Cc1c(Cl)c[n+](O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.

What is the InChIKey of 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate?

The InChIKey is KOKUUOUOLVZUHM-HMSSVJBISA-N. The full InChI is InChI=1S/C51H50Cl2F2N4O9/c52-42-26-57(64)27-43(53)40(42)23-39(36-14-17-44(67-50(54)55)45(22-36)66-30-32-6-7-32)47-41(49(61)62)25-59(47)48(60)35-12-8-33(9-13-35)29-65-38-15-10-31(11-16-38)24-58(37-4-2-1-3-5-37)51(63)68-46-28-56-20-18-34(46)19-21-56/h1-5,8-17,22,26-27,32,34,39,41,46-47,50H,6-7,18-21,23-25,28-30H2,(H-,61,62,64)/t39-,41?,46-,47?/m0/s1.

What are the key properties of 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate?

1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate has a molecular weight of 971.88 g/mol, XLogP of 7.94, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoyl]-2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl]azetidine-3-carboxylate is sourced from PubChem (CID 118558495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).