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

C36H39NO6 — CID 98182832

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

[(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98182832) has the molecular formula C36H39NO6 and a molecular weight of 581.71 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98182832
• Molecular Formula: C36H39NO6
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.28
• IUPAC Name: [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-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]1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C36H39NO6/c1-6-22(2)43-36(39)33-23(3)37-29-18-27(25-15-16-31(40-4)32(20-25)41-5)19-30(38)35(29)34(33)26-13-10-14-28(17-26)42-21-24-11-8-7-9-12-24/h7-17,20,22,27,34,37H,6,18-19,21H2,1-5H3/t22-,27+,34-/m0/s1
• InChIKey: OLEOOCSRPJRCNO-KYPAFFJZSA-N
• XLogP: 6.99
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98182832) is [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-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]1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is OLEOOCSRPJRCNO-KYPAFFJZSA-N. The full InChI is InChI=1S/C36H39NO6/c1-6-22(2)43-36(39)33-23(3)37-29-18-27(25-15-16-31(40-4)32(20-25)41-5)19-30(38)35(29)34(33)26-13-10-14-28(17-26)42-21-24-11-8-7-9-12-24/h7-17,20,22,27,34,37H,6,18-19,21H2,1-5H3/t22-,27+,34-/m0/s1.

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

[(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 581.71 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98182832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).