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

C56H74N8O7 — CID 159221629

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

ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol (PubChem CID 159221629) has the molecular formula C56H74N8O7 and a molecular weight of 971.26 g/mol. Its IUPAC name is ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol.

Molecular Properties

• Compound Name: ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol
• PubChem CID: 159221629
• Molecular Formula: C56H74N8O7
• Molecular Weight: 971.26 g/mol
• Exact Mass: 970.57
• IUPAC Name: ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol
• SMILES: CC1(C)CCC(C)(C)c2nc(CO)cnc21.CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2cnc3c(n2)C(C)(C)CCC3(C)C)cc1)c1nccn1C
• InChI: InChI=1S/C28H36N4O3.C15H18N2O3.C13H20N2O/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;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;1-12(2)5-6-13(3,4)11-10(12)14-7-9(8-16)15-11/h8-11,14-15,17,22H,7,12-13,16,18H2,1-6H3;4-9,13,18H,3,10H2,1-2H3;7,16H,5-6,8H2,1-4H3/t22-;13-;/m00./s1
• InChIKey: KRTNPONYHVTBTD-HNUNYIIXSA-N
• XLogP: 9.75
• TPSA: 189.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.26
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol (CID 159221629) is ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol.

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

The canonical SMILES for ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol is CC1(C)CCC(C)(C)c2nc(CO)cnc21.CCOC(=O)C[C@@H](c1ccc(O)cc1)c1nccn1C.CCOC(=O)C[C@@H](c1ccc(OCc2cnc3c(n2)C(C)(C)CCC3(C)C)cc1)c1nccn1C.

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

The InChIKey is KRTNPONYHVTBTD-HNUNYIIXSA-N. The full InChI is InChI=1S/C28H36N4O3.C15H18N2O3.C13H20N2O/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;1-3-20-14(19)10-13(15-16-8-9-17(15)2)11-4-6-12(18)7-5-11;1-12(2)5-6-13(3,4)11-10(12)14-7-9(8-16)15-11/h8-11,14-15,17,22H,7,12-13,16,18H2,1-6H3;4-9,13,18H,3,10H2,1-2H3;7,16H,5-6,8H2,1-4H3/t22-;13-;/m00./s1.

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

ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol has a molecular weight of 971.26 g/mol, XLogP of 9.75, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-(4-hydroxyphenyl)-3-(1-methylimidazol-2-yl)propanoate;ethyl (3S)-3-(1-methylimidazol-2-yl)-3-[4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methoxy]phenyl]propanoate;(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)methanol is sourced from PubChem (CID 159221629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).