4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

C28H32N8O4 — CID 142169746

About 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide

4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (PubChem CID 142169746) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• PubChem CID: 142169746
• Molecular Formula: C28H32N8O4
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.25
• IUPAC Name: 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c(C=O)cnc2cc1OCCCN(N)/C=C\N
• InChI: InChI=1S/C28H32N8O4/c1-39-25-15-23-24(16-26(25)40-14-2-8-36(31)9-7-29)32-18-21(19-37)27(23)34-10-12-35(13-11-34)28(38)33-22-5-3-20(17-30)4-6-22/h3-7,9,15-16,18-19H,2,8,10-14,29,31H2,1H3,(H,33,38)/b9-7-
• InChIKey: IVHUDVOVIMUHFV-CLFYSBASSA-N
• XLogP: 2.66
• TPSA: 163.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide (CID 142169746) is 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c(C=O)cnc2cc1OCCCN(N)/C=C\N.

What is the InChIKey of 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

The InChIKey is IVHUDVOVIMUHFV-CLFYSBASSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-39-25-15-23-24(16-26(25)40-14-2-8-36(31)9-7-29)32-18-21(19-37)27(23)34-10-12-35(13-11-34)28(38)33-22-5-3-20(17-30)4-6-22/h3-7,9,15-16,18-19H,2,8,10-14,29,31H2,1H3,(H,33,38)/b9-7-.

What are the key properties of 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide?

4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-3-formyl-6-methoxyquinolin-4-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 142169746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).