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

C23H23NO5 — CID 1094593

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

methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1094593) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1094593
• Molecular Formula: C23H23NO5
• Molecular Weight: 393.44 g/mol
• Exact Mass: 393.16
• IUPAC Name: methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C23H23NO5/c1-13-20(23(26)28-3)21(14-6-4-7-16(10-14)27-2)22-17(24-13)11-15(12-18(22)25)19-8-5-9-29-19/h4-10,15,21,24H,11-12H2,1-3H3/t15-,21+/m0/s1
• InChIKey: BIWIUQSKGJADSR-YCRPNKLZSA-N
• XLogP: 3.82
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1094593) is methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1cccc(OC)c1.

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

The InChIKey is BIWIUQSKGJADSR-YCRPNKLZSA-N. The full InChI is InChI=1S/C23H23NO5/c1-13-20(23(26)28-3)21(14-6-4-7-16(10-14)27-2)22-17(24-13)11-15(12-18(22)25)19-8-5-9-29-19/h4-10,15,21,24H,11-12H2,1-3H3/t15-,21+/m0/s1.

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

methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S,7S)-7-(furan-2-yl)-4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1094593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).