6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

C27H35NO7 — CID 51666436

About 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate

6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (PubChem CID 51666436) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• PubChem CID: 51666436
• Molecular Formula: C27H35NO7
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.24
• IUPAC Name: 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
• SMILES: CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C27H35NO7/c1-6-12-33-13-14-35-27(31)22-17(4)28-20-15-16(3)21(26(30)32-5)25(29)24(20)23(22)18-8-10-19(11-9-18)34-7-2/h8-11,16,21,23,28H,6-7,12-15H2,1-5H3/t16-,21-,23+/m1/s1
• InChIKey: HUYPFNZYJFMTMZ-VZPUWSDOSA-N
• XLogP: 3.67
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The IUPAC name of 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate (CID 51666436) is 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The canonical SMILES for 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1.

What is the InChIKey of 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

The InChIKey is HUYPFNZYJFMTMZ-VZPUWSDOSA-N. The full InChI is InChI=1S/C27H35NO7/c1-6-12-33-13-14-35-27(31)22-17(4)28-20-15-16(3)21(26(30)32-5)25(29)24(20)23(22)18-8-10-19(11-9-18)34-7-2/h8-11,16,21,23,28H,6-7,12-15H2,1-5H3/t16-,21-,23+/m1/s1.

What are the key properties of 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate?

6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate has a molecular weight of 485.58 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-methyl 3-O-(2-propoxyethyl) (4R,6R,7R)-4-(4-ethoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 51666436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).