2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C32H30BrClN4O2 — CID 4695178

About 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4695178) has the molecular formula C32H30BrClN4O2 and a molecular weight of 617.98 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4695178
• Molecular Formula: C32H30BrClN4O2
• Molecular Weight: 617.98 g/mol
• Exact Mass: 616.12
• IUPAC Name: 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccnc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1
• InChI: InChI=1S/C32H30BrClN4O2/c1-18-12-19(2)23(13-20(18)17-40-22-9-7-21(33)8-10-22)28-24(16-35)31(36)38(25-6-5-11-37-30(25)34)26-14-32(3,4)15-27(39)29(26)28/h5-13,28H,14-15,17,36H2,1-4H3
• InChIKey: MPDLYDRLOOKUOF-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 92.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.98
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4695178) is 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3cccnc3Cl)C3=C2C(=O)CC(C)(C)C3)cc1COc1ccc(Br)cc1.

What is the InChIKey of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is MPDLYDRLOOKUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrClN4O2/c1-18-12-19(2)23(13-20(18)17-40-22-9-7-21(33)8-10-22)28-24(16-35)31(36)38(25-6-5-11-37-30(25)34)26-14-32(3,4)15-27(39)29(26)28/h5-13,28H,14-15,17,36H2,1-4H3.

What are the key properties of 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 617.98 g/mol, XLogP of 7.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[5-[(4-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(2-chloro-3-pyridinyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4695178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).