ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate

C30H36N8O5 — CID 142169747

About ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate

ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate (PubChem CID 142169747) has the molecular formula C30H36N8O5 and a molecular weight of 588.67 g/mol. Its IUPAC name is ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate
• PubChem CID: 142169747
• Molecular Formula: C30H36N8O5
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.28
• IUPAC Name: ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate
• SMILES: CCOC(=O)c1cnc2cc(OCCCN(N)/C=C\N)c(OC)cc2c1N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C30H36N8O5/c1-3-42-29(39)24-20-34-25-18-27(43-16-4-10-38(33)11-9-31)26(41-2)17-23(25)28(24)36-12-14-37(15-13-36)30(40)35-22-7-5-21(19-32)6-8-22/h5-9,11,17-18,20H,3-4,10,12-16,31,33H2,1-2H3,(H,35,40)/b11-9-
• InChIKey: ZZQXODBLXYQASO-LUAWRHEFSA-N
• XLogP: 3.02
• TPSA: 172.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate?

The IUPAC name of ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate (CID 142169747) is ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(OCCCN(N)/C=C\N)c(OC)cc2c1N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1.

What is the InChIKey of ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate?

The InChIKey is ZZQXODBLXYQASO-LUAWRHEFSA-N. The full InChI is InChI=1S/C30H36N8O5/c1-3-42-29(39)24-20-34-25-18-27(43-16-4-10-38(33)11-9-31)26(41-2)17-23(25)28(24)36-12-14-37(15-13-36)30(40)35-22-7-5-21(19-32)6-8-22/h5-9,11,17-18,20H,3-4,10,12-16,31,33H2,1-2H3,(H,35,40)/b11-9-.

What are the key properties of ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate?

ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate has a molecular weight of 588.67 g/mol, XLogP of 3.02, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[amino-[(Z)-2-aminoethenyl]amino]propoxy]-4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 142169747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).