(4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C26H25ClIN3O3 — CID 126137388

About (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126137388) has the molecular formula C26H25ClIN3O3 and a molecular weight of 589.86 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 126137388
• Molecular Formula: C26H25ClIN3O3
• Molecular Weight: 589.86 g/mol
• Exact Mass: 589.06
• IUPAC Name: (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: CCOc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(I)c1OCc1cccc(Cl)c1
• InChI: InChI=1S/C26H25ClIN3O3/c1-3-33-22-12-16(11-19(28)25(22)34-14-15-6-4-7-17(27)10-15)23-18(13-29)26(30)31(2)20-8-5-9-21(32)24(20)23/h4,6-7,10-12,23H,3,5,8-9,14,30H2,1-2H3/t23-/m0/s1
• InChIKey: JPLVHKYONBKXSH-QHCPKHFHSA-N
• XLogP: 5.65
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	5.65
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 (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126137388) is (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(I)c1OCc1cccc(Cl)c1.

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

The InChIKey is JPLVHKYONBKXSH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25ClIN3O3/c1-3-33-22-12-16(11-19(28)25(22)34-14-15-6-4-7-17(27)10-15)23-18(13-29)26(30)31(2)20-8-5-9-21(32)24(20)23/h4,6-7,10-12,23H,3,5,8-9,14,30H2,1-2H3/t23-/m0/s1.

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

(4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 589.86 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126137388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).