(4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C31H36IN3O4 — CID 126133254

About (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126133254) has the molecular formula C31H36IN3O4 and a molecular weight of 641.55 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 126133254
• Molecular Formula: C31H36IN3O4
• Molecular Weight: 641.55 g/mol
• Exact Mass: 641.18
• IUPAC Name: (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCOc1cc([C@@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H36IN3O4/c1-6-38-26-14-21(13-23(32)29(26)39-18-20-9-7-19(2)8-10-20)27-22(17-33)30(34)35(11-12-37-5)24-15-31(3,4)16-25(36)28(24)27/h7-10,13-14,27H,6,11-12,15-16,18,34H2,1-5H3/t27-/m1/s1
• InChIKey: BVFOFLMOJUBPCI-HHHXNRCGSA-N
• XLogP: 5.96
• TPSA: 97.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126133254) is (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CCOc1cc([C@@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCc1ccc(C)cc1.

What is the InChIKey of (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is BVFOFLMOJUBPCI-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H36IN3O4/c1-6-38-26-14-21(13-23(32)29(26)39-18-20-9-7-19(2)8-10-20)27-22(17-33)30(34)35(11-12-37-5)24-15-31(3,4)16-25(36)28(24)27/h7-10,13-14,27H,6,11-12,15-16,18,34H2,1-5H3/t27-/m1/s1.

What are the key properties of (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 641.55 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126133254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).