benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C33H33NO4 — CID 51399197

About benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51399197) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51399197
• Molecular Formula: C33H33NO4
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.24
• IUPAC Name: benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2
• InChI: InChI=1S/C33H33NO4/c1-3-18-37-29-17-11-10-16-26(29)31-30(33(36)38-21-23-12-6-4-7-13-23)22(2)34-27-19-25(20-28(35)32(27)31)24-14-8-5-9-15-24/h4-17,25,31,34H,3,18-21H2,1-2H3/t25-,31+/m0/s1
• InChIKey: GBCCISHRAWTPDH-VVFBEHOQSA-N
• XLogP: 6.58
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51399197) is benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(C)NC2=C1C(=O)C[C@@H](c1ccccc1)C2.

What is the InChIKey of benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is GBCCISHRAWTPDH-VVFBEHOQSA-N. The full InChI is InChI=1S/C33H33NO4/c1-3-18-37-29-17-11-10-16-26(29)31-30(33(36)38-21-23-12-6-4-7-13-23)22(2)34-27-19-25(20-28(35)32(27)31)24-14-8-5-9-15-24/h4-17,25,31,34H,3,18-21H2,1-2H3/t25-,31+/m0/s1.

What are the key properties of benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51399197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).