[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate

C48H54N6O7 — CID 154636728

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate (PubChem CID 154636728) has the molecular formula C48H54N6O7 and a molecular weight of 826.99 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate
• PubChem CID: 154636728
• Molecular Formula: C48H54N6O7
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.41
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate
• SMILES: O=C(NC1(c2ccccc2)CN(C(=O)Cc2ccc(CC(=O)N(CCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)Cc3ccccc3)cc2)C1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C48H54N6O7/c55-40-18-16-38(39-17-19-43(57)50-46(39)40)41(56)28-49-22-7-23-53(29-35-8-3-1-4-9-35)44(58)26-33-12-14-34(15-13-33)27-45(59)54-31-48(32-54,37-10-5-2-6-11-37)51-47(60)61-42-30-52-24-20-36(42)21-25-52/h1-6,8-19,36,41-42,49,55-56H,7,20-32H2,(H,50,57)(H,51,60)/t41-,42-/m0/s1
• InChIKey: IKRHTWZMUWZFJY-COCZKOEFSA-N
• XLogP: 4.62
• TPSA: 167.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate (CID 154636728) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate is O=C(NC1(c2ccccc2)CN(C(=O)Cc2ccc(CC(=O)N(CCCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)Cc3ccccc3)cc2)C1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate?

The InChIKey is IKRHTWZMUWZFJY-COCZKOEFSA-N. The full InChI is InChI=1S/C48H54N6O7/c55-40-18-16-38(39-17-19-43(57)50-46(39)40)41(56)28-49-22-7-23-53(29-35-8-3-1-4-9-35)44(58)26-33-12-14-34(15-13-33)27-45(59)54-31-48(32-54,37-10-5-2-6-11-37)51-47(60)61-42-30-52-24-20-36(42)21-25-52/h1-6,8-19,36,41-42,49,55-56H,7,20-32H2,(H,50,57)(H,51,60)/t41-,42-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate has a molecular weight of 826.99 g/mol, XLogP of 4.62, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate is sourced from PubChem (CID 154636728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).