2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C27H29NO3 — CID 1367522

About 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1367522) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1367522
• Molecular Formula: C27H29NO3
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.21
• IUPAC Name: 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C27H29NO3/c1-17(2)16-31-27(30)24-18(3)28-22-10-7-11-23(29)26(22)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-6,8-9,12-15,17,25,28H,7,10-11,16H2,1-3H3/t25-/m0/s1
• InChIKey: MIVJTEXBWITYBU-VWLOTQADSA-N
• XLogP: 5.52
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1367522) is 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CCCC2=O)N1.

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

The InChIKey is MIVJTEXBWITYBU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29NO3/c1-17(2)16-31-27(30)24-18(3)28-22-10-7-11-23(29)26(22)25(24)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-6,8-9,12-15,17,25,28H,7,10-11,16H2,1-3H3/t25-/m0/s1.

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

2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4R)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1367522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).