(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol

C30H33N3O5 — CID 177361095

About (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol

(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol (PubChem CID 177361095) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol.

Molecular Properties

• Compound Name: (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol
• PubChem CID: 177361095
• Molecular Formula: C30H33N3O5
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.24
• IUPAC Name: (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol
• SMILES: COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cncn1C)C2.Cc1cccc(O)c1
• InChI: InChI=1S/C23H25N3O4.C7H8O/c1-14-18(23(28)30-12-16-11-24-13-26(16)2)10-19-20(25-14)8-15(9-21(19)27)17-6-4-5-7-22(17)29-3;1-6-3-2-4-7(8)5-6/h4-7,11,13,15,25H,8-10,12H2,1-3H3;2-5,8H,1H3/t15-;/m1./s1
• InChIKey: AJIFIUMBOHJNQO-XFULWGLBSA-N
• XLogP: 4.84
• TPSA: 102.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol?

The IUPAC name of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol (CID 177361095) is (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol.

What is the SMILES notation for (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol?

The canonical SMILES for (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol is COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OCc1cncn1C)C2.Cc1cccc(O)c1.

What is the InChIKey of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol?

The InChIKey is AJIFIUMBOHJNQO-XFULWGLBSA-N. The full InChI is InChI=1S/C23H25N3O4.C7H8O/c1-14-18(23(28)30-12-16-11-24-13-26(16)2)10-19-20(25-14)8-15(9-21(19)27)17-6-4-5-7-22(17)29-3;1-6-3-2-4-7(8)5-6/h4-7,11,13,15,25H,8-10,12H2,1-3H3;2-5,8H,1H3/t15-;/m1./s1.

What are the key properties of (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol?

(3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol has a molecular weight of 515.61 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylimidazol-4-yl)methyl (7R)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate;3-methylphenol is sourced from PubChem (CID 177361095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).