[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate

C41H48N4O7 — CID 129211394

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate (PubChem CID 129211394) has the molecular formula C41H48N4O7 and a molecular weight of 708.86 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate
• PubChem CID: 129211394
• Molecular Formula: C41H48N4O7
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.35
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate
• SMILES: COc1ccc([C@@H](O)CNCCCCOCc2cccc(C(=O)NC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)c2)c2ccc(=O)[nH]c12
• InChI: InChI=1S/C41H48N4O7/c1-50-35-13-11-31(32-12-14-37(47)43-38(32)35)34(46)24-42-19-4-5-22-51-26-27-7-6-9-30(23-27)39(48)44-41(18-15-28-8-2-3-10-33(28)41)40(49)52-36-25-45-20-16-29(36)17-21-45/h2-3,6-14,23,29,34,36,42,46H,4-5,15-22,24-26H2,1H3,(H,43,47)(H,44,48)/t34-,36-,41?/m0/s1
• InChIKey: NANZJHPKWBMGST-VJTOKPLXSA-N
• XLogP: 4.37
• TPSA: 142.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
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] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate (CID 129211394) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate is COc1ccc([C@@H](O)CNCCCCOCc2cccc(C(=O)NC3(C(=O)O[C@H]4CN5CCC4CC5)CCc4ccccc43)c2)c2ccc(=O)[nH]c12.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

The InChIKey is NANZJHPKWBMGST-VJTOKPLXSA-N. The full InChI is InChI=1S/C41H48N4O7/c1-50-35-13-11-31(32-12-14-37(47)43-38(32)35)34(46)24-42-19-4-5-22-51-26-27-7-6-9-30(23-27)39(48)44-41(18-15-28-8-2-3-10-33(28)41)40(49)52-36-25-45-20-16-29(36)17-21-45/h2-3,6-14,23,29,34,36,42,46H,4-5,15-22,24-26H2,1H3,(H,43,47)(H,44,48)/t34-,36-,41?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate has a molecular weight of 708.86 g/mol, XLogP of 4.37, 15 rotatable bonds, 4 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] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate is sourced from PubChem (CID 129211394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).