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

C25H28N4O — CID 129081366

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

1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 129081366) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 129081366
• Molecular Formula: C25H28N4O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(-c3cnn(C)c3)cc2C(Nc2ccccc2)[C@@H](C)C1C1CC1
• InChI: InChI=1S/C25H28N4O/c1-16-24(27-21-7-5-4-6-8-21)22-13-19(20-14-26-28(3)15-20)11-12-23(22)29(17(2)30)25(16)18-9-10-18/h4-8,11-16,18,24-25,27H,9-10H2,1-3H3/t16-,24?,25?/m1/s1
• InChIKey: YAHBVBUQDOWUFN-FCCBGLEOSA-N
• XLogP: 5.02
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 129081366) is 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

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

The canonical SMILES for 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C)c3)cc2C(Nc2ccccc2)[C@@H](C)C1C1CC1.

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

The InChIKey is YAHBVBUQDOWUFN-FCCBGLEOSA-N. The full InChI is InChI=1S/C25H28N4O/c1-16-24(27-21-7-5-4-6-8-21)22-13-19(20-14-26-28(3)15-20)11-12-23(22)29(17(2)30)25(16)18-9-10-18/h4-8,11-16,18,24-25,27H,9-10H2,1-3H3/t16-,24?,25?/m1/s1.

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

1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 400.53 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-anilino-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 129081366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).