3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid

C41H46N4O9 — CID 129186511

About 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid

3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid (PubChem CID 129186511) has the molecular formula C41H46N4O9 and a molecular weight of 738.84 g/mol. Its IUPAC name is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid
• PubChem CID: 129186511
• Molecular Formula: C41H46N4O9
• Molecular Weight: 738.84 g/mol
• Exact Mass: 738.33
• IUPAC Name: 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid
• SMILES: O=C(NC1(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2CC1C(=O)O)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C41H46N4O9/c46-33-13-11-29(30-12-14-36(48)43-37(30)33)34(47)23-42-17-4-1-5-20-53-28-9-6-8-27(21-28)38(49)44-41(31-10-3-2-7-26(31)22-32(41)39(50)51)40(52)54-35-24-45-18-15-25(35)16-19-45/h2-3,6-14,21,25,32,34-35,42,46-47H,1,4-5,15-20,22-24H2,(H,43,48)(H,44,49)(H,50,51)/t32?,34-,35-,41?/m0/s1
• InChIKey: SZPQGKSKIZRRBX-JTHIGSPZSA-N
• XLogP: 3.63
• TPSA: 190.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.84
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid?

The IUPAC name of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid (CID 129186511) is 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid?

The canonical SMILES for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid is O=C(NC1(C(=O)O[C@H]2CN3CCC2CC3)c2ccccc2CC1C(=O)O)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

What is the InChIKey of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid?

The InChIKey is SZPQGKSKIZRRBX-JTHIGSPZSA-N. The full InChI is InChI=1S/C41H46N4O9/c46-33-13-11-29(30-12-14-36(48)43-37(30)33)34(47)23-42-17-4-1-5-20-53-28-9-6-8-27(21-28)38(49)44-41(31-10-3-2-7-26(31)22-32(41)39(50)51)40(52)54-35-24-45-18-15-25(35)16-19-45/h2-3,6-14,21,25,32,34-35,42,46-47H,1,4-5,15-20,22-24H2,(H,43,48)(H,44,49)(H,50,51)/t32?,34-,35-,41?/m0/s1.

What are the key properties of 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid?

3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid has a molecular weight of 738.84 g/mol, XLogP of 3.63, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129186511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).