[(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

C25H25N3O3 — CID 6997421

About [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone

[(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 6997421) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
• PubChem CID: 6997421
• Molecular Formula: C25H25N3O3
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.19
• IUPAC Name: [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
• SMILES: Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)cc1
• InChI: InChI=1S/C25H25N3O3/c1-16-4-9-20(10-5-16)26-23-15-18(3)27(24-13-6-17(2)14-22(23)24)25(29)19-7-11-21(12-8-19)28(30)31/h4-14,18,23,26H,15H2,1-3H3/t18-,23-/m0/s1
• InChIKey: HGEKIYSVWKWYIV-MBSDFSHPSA-N
• XLogP: 5.80
• TPSA: 75.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

The IUPAC name of [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone (CID 6997421) is [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone.

What is the SMILES notation for [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

The canonical SMILES for [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc(C)cc32)cc1.

What is the InChIKey of [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

The InChIKey is HGEKIYSVWKWYIV-MBSDFSHPSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-4-9-20(10-5-16)26-23-15-18(3)27(24-13-6-17(2)14-22(23)24)25(29)19-7-11-21(12-8-19)28(30)31/h4-14,18,23,26H,15H2,1-3H3/t18-,23-/m0/s1.

What are the key properties of [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone?

[(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 415.49 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 6997421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).