[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate

C42H54N4O7 — CID 71113111

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate (PubChem CID 71113111) has the molecular formula C42H54N4O7 and a molecular weight of 726.91 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate
• PubChem CID: 71113111
• Molecular Formula: C42H54N4O7
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.40
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate
• SMILES: COc1cc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1
• InChI: InChI=1S/C42H54N4O7/c1-51-32-24-31(40(30-12-8-7-9-13-30)45-42(50)53-38-28-46-21-18-29(38)19-22-46)25-33(26-32)52-23-11-6-4-2-3-5-10-20-43-27-37(48)34-14-16-36(47)41-35(34)15-17-39(49)44-41/h7-9,12-17,24-26,29,37-38,40,43,47-48H,2-6,10-11,18-23,27-28H2,1H3,(H,44,49)(H,45,50)/t37-,38-,40?/m0/s1
• InChIKey: JCFYBMQZKDFCKT-CVSIUOJSSA-N
• XLogP: 6.58
• TPSA: 145.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	6.58
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-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate (CID 71113111) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate is COc1cc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(C(NC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate?

The InChIKey is JCFYBMQZKDFCKT-CVSIUOJSSA-N. The full InChI is InChI=1S/C42H54N4O7/c1-51-32-24-31(40(30-12-8-7-9-13-30)45-42(50)53-38-28-46-21-18-29(38)19-22-46)25-33(26-32)52-23-11-6-4-2-3-5-10-20-43-27-37(48)34-14-16-36(47)41-35(34)15-17-39(49)44-41/h7-9,12-17,24-26,29,37-38,40,43,47-48H,2-6,10-11,18-23,27-28H2,1H3,(H,44,49)(H,45,50)/t37-,38-,40?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate has a molecular weight of 726.91 g/mol, XLogP of 6.58, 19 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-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 71113111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).