ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate

C79H112N8O11Pd — CID 158597692

About ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate

ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate (PubChem CID 158597692) has the molecular formula C79H112N8O11Pd and a molecular weight of 1456.23 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate
• PubChem CID: 158597692
• Molecular Formula: C79H112N8O11Pd
• Molecular Weight: 1456.23 g/mol
• Exact Mass: 1454.75
• IUPAC Name: ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate
• SMILES: CCOC(=O)C1Cc2ccccc2N(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)C1=O.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2/C=C\CCCCC2)c1=O.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O.O.[H][H].[Pd]
• InChI: InChI=1S/C27H38N2O3.C26H35N3O3.C26H33N3O3.2H2O.Pd.H2/c1-2-32-27(31)24-16-19-10-8-9-13-25(19)29(26(24)30)23-17-21-14-15-22(18-23)28(21)20-11-6-4-3-5-7-12-20;2*1-2-32-26(31)24-25(30)29(23-13-9-8-12-22(23)27-24)21-16-19-14-15-20(17-21)28(19)18-10-6-4-3-5-7-11-18;;;;/h8-10,13,20-24H,2-7,11-12,14-18H2,1H3;8-9,12-13,18-21H,2-7,10-11,14-17H2,1H3;6,8-10,12-13,18-21H,2-5,7,11,14-17H2,1H3;2*1H2;;1H/b;;10-6-;;;;/t21-,22+,23?,24?;19-,20+,21?;18?,19-,20+,21?
• InChIKey: MPLSEDIFZMJEQI-HSKRTJPCSA-N
• XLogP: 12.94
• TPSA: 241.71 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1456.23
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate?

The IUPAC name of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate (CID 158597692) is ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate.

What is the SMILES notation for ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate?

The canonical SMILES for ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate is CCOC(=O)C1Cc2ccccc2N(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)C1=O.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2/C=C\CCCCC2)c1=O.CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.O.O.[H][H].[Pd].

What is the InChIKey of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate?

The InChIKey is MPLSEDIFZMJEQI-HSKRTJPCSA-N. The full InChI is InChI=1S/C27H38N2O3.C26H35N3O3.C26H33N3O3.2H2O.Pd.H2/c1-2-32-27(31)24-16-19-10-8-9-13-25(19)29(26(24)30)23-17-21-14-15-22(18-23)28(21)20-11-6-4-3-5-7-12-20;2*1-2-32-26(31)24-25(30)29(23-13-9-8-12-22(23)27-24)21-16-19-14-15-20(17-21)28(19)18-10-6-4-3-5-7-11-18;;;;/h8-10,13,20-24H,2-7,11-12,14-18H2,1H3;8-9,12-13,18-21H,2-7,10-11,14-17H2,1H3;6,8-10,12-13,18-21H,2-5,7,11,14-17H2,1H3;2*1H2;;1H/b;;10-6-;;;;/t21-,22+,23?,24?;19-,20+,21?;18?,19-,20+,21?;;;;.

What are the key properties of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate?

ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate has a molecular weight of 1456.23 g/mol, XLogP of 12.94, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate is sourced from PubChem (CID 158597692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).