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

C29H33NO6 — CID 51375618

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

[(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51375618) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51375618
• Molecular Formula: C29H33NO6
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.23
• IUPAC Name: [(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-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]1c1cccc(O)c1
• InChI: InChI=1S/C29H33NO6/c1-6-16(2)36-29(33)26-17(3)30-22-13-20(18-10-11-24(34-4)25(15-18)35-5)14-23(32)28(22)27(26)19-8-7-9-21(31)12-19/h7-12,15-16,20,27,30-31H,6,13-14H2,1-5H3/t16-,20+,27+/m0/s1
• InChIKey: MTHOMJKKJPYPHK-PGXOYOEPSA-N
• XLogP: 5.11
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51375618) is [(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

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

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

The InChIKey is MTHOMJKKJPYPHK-PGXOYOEPSA-N. The full InChI is InChI=1S/C29H33NO6/c1-6-16(2)36-29(33)26-17(3)30-22-13-20(18-10-11-24(34-4)25(15-18)35-5)14-23(32)28(22)27(26)19-8-7-9-21(31)12-19/h7-12,15-16,20,27,30-31H,6,13-14H2,1-5H3/t16-,20+,27+/m0/s1.

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

[(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 491.58 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51375618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).