2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C24H30N4O5 — CID 162459764

About 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 162459764) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

• Compound Name: 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• PubChem CID: 162459764
• Molecular Formula: C24H30N4O5
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.22
• IUPAC Name: 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
• SMILES: CC(=O)N1c2ccc(C(=C/N)/C=N/C3COC3)cc2N(C(=O)OC2CC3(COC3)C2)C[C@@H]1C
• InChI: InChI=1S/C24H30N4O5/c1-15-10-27(23(30)33-20-6-24(7-20)13-32-14-24)22-5-17(3-4-21(22)28(15)16(2)29)18(8-25)9-26-19-11-31-12-19/h3-5,8-9,15,19-20H,6-7,10-14,25H2,1-2H3/b18-8+,26-9+/t15-/m0/s1
• InChIKey: COHWRVUUKMRIJO-HZPSAISXSA-N
• XLogP: 2.33
• TPSA: 106.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The IUPAC name of 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 162459764) is 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

What is the SMILES notation for 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The canonical SMILES for 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(C(=C/N)/C=N/C3COC3)cc2N(C(=O)OC2CC3(COC3)C2)C[C@@H]1C.

What is the InChIKey of 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

The InChIKey is COHWRVUUKMRIJO-HZPSAISXSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-15-10-27(23(30)33-20-6-24(7-20)13-32-14-24)22-5-17(3-4-21(22)28(15)16(2)29)18(8-25)9-26-19-11-31-12-19/h3-5,8-9,15,19-20H,6-7,10-14,25H2,1-2H3/b18-8+,26-9+/t15-/m0/s1.

What are the key properties of 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?

2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxaspiro[3.3]heptan-6-yl (3S)-4-acetyl-7-[(Z)-1-amino-3-(oxetan-3-ylimino)prop-1-en-2-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 162459764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).