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

C31H33NO7 — CID 28634634

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

[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 28634634) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 28634634
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1
• InChI: InChI=1S/C31H33NO7/c1-18-27(31(35)39-17-22-7-6-14-38-22)28(19-10-12-20(13-11-19)30(34)37-3)29-24(32-18)15-21(16-25(29)33)23-8-4-5-9-26(23)36-2/h4-5,8-13,21-22,28,32H,6-7,14-17H2,1-3H3/t21-,22-,28+/m0/s1
• InChIKey: CACBVCVOVFJSRH-RXYILKCJSA-N
• XLogP: 4.57
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 28634634) is [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)c1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1.

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

The InChIKey is CACBVCVOVFJSRH-RXYILKCJSA-N. The full InChI is InChI=1S/C31H33NO7/c1-18-27(31(35)39-17-22-7-6-14-38-22)28(19-10-12-20(13-11-19)30(34)37-3)29-24(32-18)15-21(16-25(29)33)23-8-4-5-9-26(23)36-2/h4-5,8-13,21-22,28,32H,6-7,14-17H2,1-3H3/t21-,22-,28+/m0/s1.

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

[(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 531.61 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-oxolan-2-yl]methyl (4S,7S)-4-(4-methoxycarbonylphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 28634634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).