2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C32H30IN3O3 — CID 4129942

About 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4129942) has the molecular formula C32H30IN3O3 and a molecular weight of 631.51 g/mol. Its IUPAC name is 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 4129942
• Molecular Formula: C32H30IN3O3
• Molecular Weight: 631.51 g/mol
• Exact Mass: 631.13
• IUPAC Name: 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(I)cc4)C4=C3C(=O)CCC4)c2C)cc1
• InChI: InChI=1S/C32H30IN3O3/c1-19-15-21(18-39-25-13-11-24(38-3)12-14-25)20(2)26(16-19)30-27(17-34)32(35)36(23-9-7-22(33)8-10-23)28-5-4-6-29(37)31(28)30/h7-16,30H,4-6,18,35H2,1-3H3
• InChIKey: CLDLHDQSIBGCOI-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4129942) is 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc(OCc2cc(C)cc(C3C(C#N)=C(N)N(c4ccc(I)cc4)C4=C3C(=O)CCC4)c2C)cc1.

What is the InChIKey of 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is CLDLHDQSIBGCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30IN3O3/c1-19-15-21(18-39-25-13-11-24(38-3)12-14-25)20(2)26(16-19)30-27(17-34)32(35)36(23-9-7-22(33)8-10-23)28-5-4-6-29(37)31(28)30/h7-16,30H,4-6,18,35H2,1-3H3.

What are the key properties of 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 631.51 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(4-iodophenyl)-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4129942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).