3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate

C30H36N2O8 — CID 118715931

About 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate

3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate (PubChem CID 118715931) has the molecular formula C30H36N2O8 and a molecular weight of 552.62 g/mol. Its IUPAC name is 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate.

Molecular Properties

• Compound Name: 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate
• PubChem CID: 118715931
• Molecular Formula: C30H36N2O8
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate
• SMILES: COc1ccc2nccc(C(=O)OCCCN(C)CCCOC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2c1
• InChI: InChI=1S/C30H36N2O8/c1-32(15-7-17-40-30(34)23-12-13-31-25-10-9-22(35-2)20-24(23)25)14-6-16-39-28(33)11-8-21-18-26(36-3)29(38-5)27(19-21)37-4/h8-13,18-20H,6-7,14-17H2,1-5H3/b11-8+
• InChIKey: IVNAHESVEAETME-DHZHZOJOSA-N
• XLogP: 4.39
• TPSA: 105.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate?

The IUPAC name of 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate (CID 118715931) is 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate.

What is the SMILES notation for 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate?

The canonical SMILES for 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate is COc1ccc2nccc(C(=O)OCCCN(C)CCCOC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c2c1.

What is the InChIKey of 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate?

The InChIKey is IVNAHESVEAETME-DHZHZOJOSA-N. The full InChI is InChI=1S/C30H36N2O8/c1-32(15-7-17-40-30(34)23-12-13-31-25-10-9-22(35-2)20-24(23)25)14-6-16-39-28(33)11-8-21-18-26(36-3)29(38-5)27(19-21)37-4/h8-13,18-20H,6-7,14-17H2,1-5H3/b11-8+.

What are the key properties of 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate?

3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate has a molecular weight of 552.62 g/mol, XLogP of 4.39, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxypropyl]amino]propyl 6-methoxyquinoline-4-carboxylate is sourced from PubChem (CID 118715931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).