(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C24H26BrN3O2 — CID 50859742

About (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50859742) has the molecular formula C24H26BrN3O2 and a molecular weight of 468.40 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 50859742
• Molecular Formula: C24H26BrN3O2
• Molecular Weight: 468.40 g/mol
• Exact Mass: 467.12
• IUPAC Name: (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cccc(Br)c1)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C24H26BrN3O2/c1-15-13-24(2,3)28(4)21-12-22(30-5)16(10-20(15)21)9-17(14-26)23(29)27-19-8-6-7-18(25)11-19/h6-12,15H,13H2,1-5H3,(H,27,29)/b17-9+
• InChIKey: OHSNENHABNREPA-RQZCQDPDSA-N
• XLogP: 5.73
• TPSA: 65.36 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	468.40
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 50859742) is (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1cccc(Br)c1)C(C)CC(C)(C)N2C.

What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The InChIKey is OHSNENHABNREPA-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H26BrN3O2/c1-15-13-24(2,3)28(4)21-12-22(30-5)16(10-20(15)21)9-17(14-26)23(29)27-19-8-6-7-18(25)11-19/h6-12,15H,13H2,1-5H3,(H,27,29)/b17-9+.

What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 468.40 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50859742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).