4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C28H28N2O3 — CID 129081516

About 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 129081516) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
• PubChem CID: 129081516
• Molecular Formula: C28H28N2O3
• Molecular Weight: 440.54 g/mol
• Exact Mass: 440.21
• IUPAC Name: 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccccc2)[C@@H](C)C1C1CC1
• InChI: InChI=1S/C28H28N2O3/c1-17-26(29-23-6-4-3-5-7-23)24-16-22(19-8-12-21(13-9-19)28(32)33)14-15-25(24)30(18(2)31)27(17)20-10-11-20/h3-9,12-17,20,26-27,29H,10-11H2,1-2H3,(H,32,33)/t17-,26?,27?/m1/s1
• InChIKey: QUNJSPVRPDLFEO-KVRMCNPDSA-N
• XLogP: 5.99
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.54
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?

The IUPAC name of 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 129081516) is 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

What is the SMILES notation for 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?

The canonical SMILES for 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccccc2)[C@@H](C)C1C1CC1.

What is the InChIKey of 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?

The InChIKey is QUNJSPVRPDLFEO-KVRMCNPDSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-17-26(29-23-6-4-3-5-7-23)24-16-22(19-8-12-21(13-9-19)28(32)33)14-15-25(24)30(18(2)31)27(17)20-10-11-20/h3-9,12-17,20,26-27,29H,10-11H2,1-2H3,(H,32,33)/t17-,26?,27?/m1/s1.

What are the key properties of 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?

4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 440.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 129081516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).