1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C24H30ClN3O2 — CID 66625850

About 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 66625850) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 66625850
• Molecular Formula: C24H30ClN3O2
• Molecular Weight: 427.98 g/mol
• Exact Mass: 427.20
• IUPAC Name: 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: CC(=O)N1c2ccc(N3[C@H](C)COC[C@@H]3C)cc2C(Nc2ccc(Cl)cc2)CC1C
• InChI: InChI=1S/C24H30ClN3O2/c1-15-11-23(26-20-7-5-19(25)6-8-20)22-12-21(9-10-24(22)28(15)18(4)29)27-16(2)13-30-14-17(27)3/h5-10,12,15-17,23,26H,11,13-14H2,1-4H3/t15?,16-,17+,23?
• InChIKey: LAPMPQXEIRBDEZ-IPGGUURQSA-N
• XLogP: 5.25
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.98
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 66625850) is 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(N3[C@H](C)COC[C@@H]3C)cc2C(Nc2ccc(Cl)cc2)CC1C.

What is the InChIKey of 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is LAPMPQXEIRBDEZ-IPGGUURQSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-15-11-23(26-20-7-5-19(25)6-8-20)22-12-21(9-10-24(22)28(15)18(4)29)27-16(2)13-30-14-17(27)3/h5-10,12,15-17,23,26H,11,13-14H2,1-4H3/t15?,16-,17+,23?.

What are the key properties of 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 427.98 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-chloroanilino)-6-[(3R,5S)-3,5-dimethylmorpholin-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 66625850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).