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

C27H28ClNO3 — CID 7089952

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

2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089952) has the molecular formula C27H28ClNO3 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7089952
• Molecular Formula: C27H28ClNO3
• Molecular Weight: 449.98 g/mol
• Exact Mass: 449.18
• IUPAC Name: 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-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(Cl)c2)C1C(=O)OCC(C)C
• InChI: InChI=1S/C27H28ClNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-20(18-8-5-4-6-9-18)14-23(30)26(22)25(24)19-10-7-11-21(28)12-19/h4-12,16,20,24-25H,13-15H2,1-3H3/t20-,24?,25-/m1/s1
• InChIKey: HSCWNCYFXTWYGQ-CLIADVIRSA-N
• XLogP: 6.11
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.98
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089952) is 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-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(Cl)c2)C1C(=O)OCC(C)C.

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

The InChIKey is HSCWNCYFXTWYGQ-CLIADVIRSA-N. The full InChI is InChI=1S/C27H28ClNO3/c1-16(2)15-32-27(31)24-17(3)29-22-13-20(18-8-5-4-6-9-18)14-23(30)26(22)25(24)19-10-7-11-21(28)12-19/h4-12,16,20,24-25H,13-15H2,1-3H3/t20-,24?,25-/m1/s1.

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

2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 449.98 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4S,7R)-4-(3-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).