2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C35H36N4O6 — CID 4681980

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

2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4681980) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 g/mol. Its IUPAC name is 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 4681980
• Molecular Formula: C35H36N4O6
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.26
• IUPAC Name: 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(OC)cc4[N+](=O)[O-])C4=C3C(=O)CC(C)(C)C4)c2C)cc1
• InChI: InChI=1S/C35H36N4O6/c1-20-13-22(19-45-24-9-7-23(43-5)8-10-24)21(2)26(14-20)32-27(18-36)34(37)38(30-16-35(3,4)17-31(40)33(30)32)28-12-11-25(44-6)15-29(28)39(41)42/h7-15,32H,16-17,19,37H2,1-6H3
• InChIKey: ONKBFVARAUESIW-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 140.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4681980) is 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(OC)cc4[N+](=O)[O-])C4=C3C(=O)CC(C)(C)C4)c2C)cc1.

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

The InChIKey is ONKBFVARAUESIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-20-13-22(19-45-24-9-7-23(43-5)8-10-24)21(2)26(14-20)32-27(18-36)34(37)38(30-16-35(3,4)17-31(40)33(30)32)28-12-11-25(44-6)15-29(28)39(41)42/h7-15,32H,16-17,19,37H2,1-6H3.

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

2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 608.70 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-methoxy-2-nitrophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4681980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).