4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid

C43H48N4O6 — CID 91517964

About 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid

4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid (PubChem CID 91517964) has the molecular formula C43H48N4O6 and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid
• PubChem CID: 91517964
• Molecular Formula: C43H48N4O6
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.36
• IUPAC Name: 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid
• SMILES: C=CC1CN2CCC1CC2C(c1ccnc2cccc(C(=O)O)c12)C(c1ccnc2cccc(C(=O)OCC(O)CO)c12)C1CC2CCN1CC2C=C
• InChI: InChI=1S/C43H48N4O6/c1-3-25-21-46-17-13-27(25)19-36(46)40(30-11-15-44-34-9-5-7-32(38(30)34)42(50)51)41(37-20-28-14-18-47(37)22-26(28)4-2)31-12-16-45-35-10-6-8-33(39(31)35)43(52)53-24-29(49)23-48/h3-12,15-16,25-29,36-37,40-41,48-49H,1-2,13-14,17-24H2,(H,50,51)
• InChIKey: IIOSWCUQMRYCKG-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 136.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid?

The IUPAC name of 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid (CID 91517964) is 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid.

What is the SMILES notation for 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid?

The canonical SMILES for 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid is C=CC1CN2CCC1CC2C(c1ccnc2cccc(C(=O)O)c12)C(c1ccnc2cccc(C(=O)OCC(O)CO)c12)C1CC2CCN1CC2C=C.

What is the InChIKey of 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid?

The InChIKey is IIOSWCUQMRYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O6/c1-3-25-21-46-17-13-27(25)19-36(46)40(30-11-15-44-34-9-5-7-32(38(30)34)42(50)51)41(37-20-28-14-18-47(37)22-26(28)4-2)31-12-16-45-35-10-6-8-33(39(31)35)43(52)53-24-29(49)23-48/h3-12,15-16,25-29,36-37,40-41,48-49H,1-2,13-14,17-24H2,(H,50,51).

What are the key properties of 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid?

4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid has a molecular weight of 716.88 g/mol, XLogP of 5.65, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(2,3-dihydroxypropoxycarbonyl)quinolin-4-yl]-1,2-bis(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]quinoline-5-carboxylic acid is sourced from PubChem (CID 91517964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).