2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol

C23H28N2O8 — CID 163358543

About 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol

2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol (PubChem CID 163358543) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol
• PubChem CID: 163358543
• Molecular Formula: C23H28N2O8
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.18
• IUPAC Name: 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol
• SMILES: C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(O)cc12.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C19H22N2O2.C4H6O6/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17;5-1(3(7)8)2(6)4(9)10/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2;1-2,5-6H,(H,7,8)(H,9,10)/t12?,13?,18?,19-;/m1./s1
• InChIKey: COUFDTBSIXKHBC-YVCVWVFBSA-N
• XLogP: 0.75
• TPSA: 171.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol?

The IUPAC name of 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol (CID 163358543) is 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol is C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(O)cc12.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol?

The InChIKey is COUFDTBSIXKHBC-YVCVWVFBSA-N. The full InChI is InChI=1S/C19H22N2O2.C4H6O6/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17;5-1(3(7)8)2(6)4(9)10/h2-5,7,10,12-13,18-19,22-23H,1,6,8-9,11H2;1-2,5-6H,(H,7,8)(H,9,10)/t12?,13?,18?,19-;/m1./s1.

What are the key properties of 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol?

2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol has a molecular weight of 460.48 g/mol, XLogP of 0.75, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol is sourced from PubChem (CID 163358543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).