1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

C28H34N2O3 — CID 146340982

About 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 146340982) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• PubChem CID: 146340982
• Molecular Formula: C28H34N2O3
• Molecular Weight: 446.59 g/mol
• Exact Mass: 446.26
• IUPAC Name: 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
• SMILES: C=C(C)CCc1cc(-c2ccc3c(c2)N(C(=O)C2CCCO2)C[C@H](C)N3C(C)=O)ccc1C
• InChI: InChI=1S/C28H34N2O3/c1-18(2)8-10-22-15-23(11-9-19(22)3)24-12-13-25-26(16-24)29(17-20(4)30(25)21(5)31)28(32)27-7-6-14-33-27/h9,11-13,15-16,20,27H,1,6-8,10,14,17H2,2-5H3/t20-,27?/m0/s1
• InChIKey: DHGDSXDQUDQOTG-SVQMELKDSA-N
• XLogP: 5.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The IUPAC name of 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 146340982) is 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is C=C(C)CCc1cc(-c2ccc3c(c2)N(C(=O)C2CCCO2)C[C@H](C)N3C(C)=O)ccc1C.

What is the InChIKey of 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

The InChIKey is DHGDSXDQUDQOTG-SVQMELKDSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-18(2)8-10-22-15-23(11-9-19(22)3)24-12-13-25-26(16-24)29(17-20(4)30(25)21(5)31)28(32)27-7-6-14-33-27/h9,11-13,15-16,20,27H,1,6-8,10,14,17H2,2-5H3/t20-,27?/m0/s1.

What are the key properties of 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone?

1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 446.59 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methyl-6-[4-methyl-3-(3-methylbut-3-enyl)phenyl]-4-(oxolane-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 146340982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).