4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

C30H40N4O4 — CID 123192399

About 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid

4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (PubChem CID 123192399) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
• PubChem CID: 123192399
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
• SMILES: CON=C(CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C30H40N4O4/c1-38-32-26(12-13-28(35)36)29-30(37)34(27-9-5-4-8-25(27)31-29)24-17-21-10-11-22(18-24)33(21)23-15-19-6-2-3-7-20(14-19)16-23/h4-5,8-9,19-24H,2-3,6-7,10-18H2,1H3,(H,35,36)/t19?,20?,21-,22+,23?,24?
• InChIKey: FYHMTXSUXKPIDO-KBHCZGDLSA-N
• XLogP: 5.14
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The IUPAC name of 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid (CID 123192399) is 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid.

What is the SMILES notation for 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The canonical SMILES for 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is CON=C(CCC(=O)O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

The InChIKey is FYHMTXSUXKPIDO-KBHCZGDLSA-N. The full InChI is InChI=1S/C30H40N4O4/c1-38-32-26(12-13-28(35)36)29-30(37)34(27-9-5-4-8-25(27)31-29)24-17-21-10-11-22(18-24)33(21)23-15-19-6-2-3-7-20(14-19)16-23/h4-5,8-9,19-24H,2-3,6-7,10-18H2,1H3,(H,35,36)/t19?,20?,21-,22+,23?,24?.

What are the key properties of 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid?

4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid has a molecular weight of 520.67 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid is sourced from PubChem (CID 123192399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).