propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H26BrNO3 — CID 6961655

About propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6961655) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 6961655
• Molecular Formula: C26H26BrNO3
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.11
• IUPAC Name: propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2cccc(Br)c2)C1C(=O)OC(C)C
• InChI: InChI=1S/C26H26BrNO3/c1-15(2)31-26(30)23-16(3)28-21-13-19(17-8-5-4-6-9-17)14-22(29)25(21)24(23)18-10-7-11-20(27)12-18/h4-12,15,19,23-24H,13-14H2,1-3H3/t19-,23?,24-/m1/s1
• InChIKey: PDXAQSKVJCWLTN-PAOFMCMWSA-N
• XLogP: 5.98
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6961655) is propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H](c2cccc(Br)c2)C1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is PDXAQSKVJCWLTN-PAOFMCMWSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-15(2)31-26(30)23-16(3)28-21-13-19(17-8-5-4-6-9-17)14-22(29)25(21)24(23)18-10-7-11-20(27)12-18/h4-12,15,19,23-24H,13-14H2,1-3H3/t19-,23?,24-/m1/s1.

What are the key properties of propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4S,7R)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6961655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).