propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H29NO3 — CID 1361420

About propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1361420) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1361420
• Molecular Formula: C27H29NO3
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.21
• IUPAC Name: propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C27H29NO3/c1-16(2)31-27(30)24-18(4)28-22-14-21(19-8-6-5-7-9-19)15-23(29)26(22)25(24)20-12-10-17(3)11-13-20/h5-13,16,21,25,28H,14-15H2,1-4H3/t21-,25+/m1/s1
• InChIKey: TYFSBTKSXDXEEE-BWKNWUBXSA-N
• XLogP: 5.31
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1361420) is propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1.

What is the InChIKey of propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is TYFSBTKSXDXEEE-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H29NO3/c1-16(2)31-27(30)24-18(4)28-22-14-21(19-8-6-5-7-9-19)15-23(29)26(22)25(24)20-12-10-17(3)11-13-20/h5-13,16,21,25,28H,14-15H2,1-4H3/t21-,25+/m1/s1.

What are the key properties of propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1361420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).