[(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H35NO5 — CID 994846

About [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 994846) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 994846
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C30H35NO5/c1-7-18(3)36-30(33)27-19(4)31-23-14-22(21-12-13-25(34-5)26(16-21)35-6)15-24(32)29(23)28(27)20-10-8-17(2)9-11-20/h8-13,16,18,22,28,31H,7,14-15H2,1-6H3/t18-,22-,28+/m1/s1
• InChIKey: VRSQPJPADYNZPN-RENKFEOJSA-N
• XLogP: 5.72
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 994846) is [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(C)cc1.

What is the InChIKey of [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is VRSQPJPADYNZPN-RENKFEOJSA-N. The full InChI is InChI=1S/C30H35NO5/c1-7-18(3)36-30(33)27-19(4)31-23-14-22(21-12-13-25(34-5)26(16-21)35-6)15-24(32)29(23)28(27)20-10-8-17(2)9-11-20/h8-13,16,18,22,28,31H,7,14-15H2,1-6H3/t18-,22-,28+/m1/s1.

What are the key properties of [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 489.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 994846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).