1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H29N5O — CID 169234604

About 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 169234604) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 169234604
• Molecular Formula: C26H29N5O
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.24
• IUPAC Name: 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3ccnn3C)cc2[C@H](Nc2ccc(C#CCCN)cc2)C[C@@H]1C
• InChI: InChI=1S/C26H29N5O/c1-18-16-24(29-22-10-7-20(8-11-22)6-4-5-14-27)23-17-21(25-13-15-28-30(25)3)9-12-26(23)31(18)19(2)32/h7-13,15,17-18,24,29H,5,14,16,27H2,1-3H3/t18-,24+/m0/s1
• InChIKey: VJOQGLOZUVQIJK-MHECFPHRSA-N
• XLogP: 4.09
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 169234604) is 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccnn3C)cc2[C@H](Nc2ccc(C#CCCN)cc2)C[C@@H]1C.

What is the InChIKey of 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is VJOQGLOZUVQIJK-MHECFPHRSA-N. The full InChI is InChI=1S/C26H29N5O/c1-18-16-24(29-22-10-7-20(8-11-22)6-4-5-14-27)23-17-21(25-13-15-28-30(25)3)9-12-26(23)31(18)19(2)32/h7-13,15,17-18,24,29H,5,14,16,27H2,1-3H3/t18-,24+/m0/s1.

What are the key properties of 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,4R)-4-[4-(4-aminobut-1-ynyl)anilino]-2-methyl-6-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 169234604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).