[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate

C43H45N5O5 — CID 140756126

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate (PubChem CID 140756126) has the molecular formula C43H45N5O5 and a molecular weight of 711.86 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate
• PubChem CID: 140756126
• Molecular Formula: C43H45N5O5
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.34
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate
• SMILES: O=C(Nc1cc(CCCn2ccc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C43H45N5O5/c49-38-14-11-34(35-12-15-41(51)46-42(35)38)39(50)26-44-25-29-9-13-37-32(23-29)18-22-48(37)19-4-5-28-8-10-33(30-6-2-1-3-7-30)36(24-28)45-43(52)53-40-27-47-20-16-31(40)17-21-47/h1-3,6-15,18,22-24,31,39-40,44,49-50H,4-5,16-17,19-21,25-27H2,(H,45,52)(H,46,51)/t39-,40-/m0/s1
• InChIKey: NHUQZLYFJACHRK-ZAQUEYBZSA-N
• XLogP: 6.95
• TPSA: 131.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate (CID 140756126) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate is O=C(Nc1cc(CCCn2ccc3cc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)ccc32)ccc1-c1ccccc1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate?

The InChIKey is NHUQZLYFJACHRK-ZAQUEYBZSA-N. The full InChI is InChI=1S/C43H45N5O5/c49-38-14-11-34(35-12-15-41(51)46-42(35)38)39(50)26-44-25-29-9-13-37-32(23-29)18-22-48(37)19-4-5-28-8-10-33(30-6-2-1-3-7-30)36(24-28)45-43(52)53-40-27-47-20-16-31(40)17-21-47/h1-3,6-15,18,22-24,31,39-40,44,49-50H,4-5,16-17,19-21,25-27H2,(H,45,52)(H,46,51)/t39-,40-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate has a molecular weight of 711.86 g/mol, XLogP of 6.95, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]indol-1-yl]propyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 140756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).