methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C23H23NO4 — CID 1349873

About methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1349873) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1349873
• Molecular Formula: C23H23NO4
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.16
• IUPAC Name: methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1
• InChI: InChI=1S/C23H23NO4/c1-13-9-10-19(28-13)22-20(23(26)27-3)14(2)24-17-11-16(12-18(25)21(17)22)15-7-5-4-6-8-15/h4-10,16,22,24H,11-12H2,1-3H3/t16-,22-/m1/s1
• InChIKey: KMBRXIOEAKFHLA-OPAMFIHVSA-N
• XLogP: 4.12
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1349873) is methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(C)o1.

What is the InChIKey of methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is KMBRXIOEAKFHLA-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H23NO4/c1-13-9-10-19(28-13)22-20(23(26)27-3)14(2)24-17-11-16(12-18(25)21(17)22)15-7-5-4-6-8-15/h4-10,16,22,24H,11-12H2,1-3H3/t16-,22-/m1/s1.

What are the key properties of methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7R)-2-methyl-4-(5-methylfuran-2-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1349873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).