ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid

C54H68N8O6 — CID 161408484

About ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid

ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 161408484) has the molecular formula C54H68N8O6 and a molecular weight of 925.19 g/mol. Its IUPAC name is ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
• PubChem CID: 161408484
• Molecular Formula: C54H68N8O6
• Molecular Weight: 925.19 g/mol
• Exact Mass: 924.53
• IUPAC Name: ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid
• SMILES: CCOC(=O)C[C@@H](c1ccc(OCc2cnc3c(n2)C(C)(C)CCC3(C)C)cc1)c1nccn1C.Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cnc3c(n2)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C28H36N4O3.C26H32N4O3/c1-7-34-23(33)16-22(26-29-14-15-32(26)6)19-8-10-21(11-9-19)35-18-20-17-30-24-25(31-20)28(4,5)13-12-27(24,2)3;1-25(2)10-11-26(3,4)23-22(25)28-15-18(29-23)16-33-19-8-6-17(7-9-19)20(14-21(31)32)24-27-12-13-30(24)5/h8-11,14-15,17,22H,7,12-13,16,18H2,1-6H3;6-9,12-13,15,20H,10-11,14,16H2,1-5H3,(H,31,32)/t22-;20-/m00/s1
• InChIKey: VVDVHOULEGTWDX-RMFCRPEKSA-N
• XLogP: 9.97
• TPSA: 169.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.19
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid?

The IUPAC name of ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid (CID 161408484) is ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid.

What is the SMILES notation for ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid?

The canonical SMILES for ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid is CCOC(=O)C[C@@H](c1ccc(OCc2cnc3c(n2)C(C)(C)CCC3(C)C)cc1)c1nccn1C.Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2cnc3c(n2)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid?

The InChIKey is VVDVHOULEGTWDX-RMFCRPEKSA-N. The full InChI is InChI=1S/C28H36N4O3.C26H32N4O3/c1-7-34-23(33)16-22(26-29-14-15-32(26)6)19-8-10-21(11-9-19)35-18-20-17-30-24-25(31-20)28(4,5)13-12-27(24,2)3;1-25(2)10-11-26(3,4)23-22(25)28-15-18(29-23)16-33-19-8-6-17(7-9-19)20(14-21(31)32)24-27-12-13-30(24)5/h8-11,14-15,17,22H,7,12-13,16,18H2,1-6H3;6-9,12-13,15,20H,10-11,14,16H2,1-5H3,(H,31,32)/t22-;20-/m00/s1.

What are the key properties of ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid?

ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 925.19 g/mol, XLogP of 9.97, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 161408484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).