7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

C51H62N6O6 — CID 134250759

About 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid

7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (PubChem CID 134250759) has the molecular formula C51H62N6O6 and a molecular weight of 855.09 g/mol. Its IUPAC name is 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
• PubChem CID: 134250759
• Molecular Formula: C51H62N6O6
• Molecular Weight: 855.09 g/mol
• Exact Mass: 854.47
• IUPAC Name: 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid
• SMILES: O=C(O)c1nc2cc(OC(=O)c3nc4ccccc4n(C4C[C@H]5CCC[C@@H](C4)N5C4CC5CCCC(C5)C4)c3=O)ccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O
• InChI: InChI=1S/C51H62N6O6/c58-48-46(50(60)61)53-43-28-41(16-17-45(43)57(48)40-26-35-14-15-36(27-40)55(35)38-22-31-8-4-9-32(19-31)23-38)63-51(62)47-49(59)56(44-13-2-1-12-42(44)52-47)39-24-33-10-5-11-34(25-39)54(33)37-20-29-6-3-7-30(18-29)21-37/h1-2,12-13,16-17,28-40H,3-11,14-15,18-27H2,(H,60,61)/t29?,30?,31?,32?,33-,34+,35-,36+,37?,38?,39?,40?
• InChIKey: UCBZHNGSBLAOEC-WVQQUAHDSA-N
• XLogP: 8.69
• TPSA: 139.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.09
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?

The IUPAC name of 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid (CID 134250759) is 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid.

What is the SMILES notation for 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?

The canonical SMILES for 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is O=C(O)c1nc2cc(OC(=O)c3nc4ccccc4n(C4C[C@H]5CCC[C@@H](C4)N5C4CC5CCCC(C5)C4)c3=O)ccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCC(C3)C2)c1=O.

What is the InChIKey of 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?

The InChIKey is UCBZHNGSBLAOEC-WVQQUAHDSA-N. The full InChI is InChI=1S/C51H62N6O6/c58-48-46(50(60)61)53-43-28-41(16-17-45(43)57(48)40-26-35-14-15-36(27-40)55(35)38-22-31-8-4-9-32(19-31)23-38)63-51(62)47-49(59)56(44-13-2-1-12-42(44)52-47)39-24-33-10-5-11-34(25-39)54(33)37-20-29-6-3-7-30(18-29)21-37/h1-2,12-13,16-17,28-40H,3-11,14-15,18-27H2,(H,60,61)/t29?,30?,31?,32?,33-,34+,35-,36+,37?,38?,39?,40?.

What are the key properties of 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid?

7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid has a molecular weight of 855.09 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(1S,5R)-9-(3-bicyclo[3.3.1]nonanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carbonyl]oxy-4-[(1R,5S)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid is sourced from PubChem (CID 134250759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).