(4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid

C30H43N5O4 — CID 90268227

About (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid

(4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid (PubChem CID 90268227) has the molecular formula C30H43N5O4 and a molecular weight of 537.71 g/mol. Its IUPAC name is (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid.

Molecular Properties

• Compound Name: (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
• PubChem CID: 90268227
• Molecular Formula: C30H43N5O4
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.33
• IUPAC Name: (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid
• SMILES: CCC1C[C@@H]2CC(N3CCC(n4c(=O)c(/C(CCC(=O)O)=N/OCCN)nc5ccccc54)CC3)C[C@H](C1)C2
• InChI: InChI=1S/C30H43N5O4/c1-2-20-15-21-17-22(16-20)19-24(18-21)34-12-9-23(10-13-34)35-27-6-4-3-5-25(27)32-29(30(35)38)26(7-8-28(36)37)33-39-14-11-31/h3-6,20-24H,2,7-19,31H2,1H3,(H,36,37)/b33-26+/t20?,21-,22+,24?
• InChIKey: YQGIMDJZVAYVEQ-PLHJBQLNSA-N
• XLogP: 4.18
• TPSA: 123.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

The IUPAC name of (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid (CID 90268227) is (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid.

What is the SMILES notation for (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

The canonical SMILES for (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid is CCC1C[C@@H]2CC(N3CCC(n4c(=O)c(/C(CCC(=O)O)=N/OCCN)nc5ccccc54)CC3)C[C@H](C1)C2.

What is the InChIKey of (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

The InChIKey is YQGIMDJZVAYVEQ-PLHJBQLNSA-N. The full InChI is InChI=1S/C30H43N5O4/c1-2-20-15-21-17-22(16-20)19-24(18-21)34-12-9-23(10-13-34)35-27-6-4-3-5-25(27)32-29(30(35)38)26(7-8-28(36)37)33-39-14-11-31/h3-6,20-24H,2,7-19,31H2,1H3,(H,36,37)/b33-26+/t20?,21-,22+,24?.

What are the key properties of (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid?

(4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid has a molecular weight of 537.71 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-(2-aminoethoxyimino)-4-[4-[1-[(1R,5S)-7-ethyl-3-bicyclo[3.3.1]nonanyl]piperidin-4-yl]-3-oxoquinoxalin-2-yl]butanoic acid is sourced from PubChem (CID 90268227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).