methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C21H23N3O5 — CID 24559634

About methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 24559634) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
• PubChem CID: 24559634
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
• SMILES: COC(=O)c1cc(/C=C/C(=O)NNC(=O)CN2CCCc3ccccc32)oc1C
• InChI: InChI=1S/C21H23N3O5/c1-14-17(21(27)28-2)12-16(29-14)9-10-19(25)22-23-20(26)13-24-11-5-7-15-6-3-4-8-18(15)24/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,22,25)(H,23,26)/b10-9+
• InChIKey: YZOHEDBZZMJXBJ-MDZDMXLPSA-N
• XLogP: 1.99
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?

The IUPAC name of methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 24559634) is methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

What is the SMILES notation for methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?

The canonical SMILES for methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)NNC(=O)CN2CCCc3ccccc32)oc1C.

What is the InChIKey of methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?

The InChIKey is YZOHEDBZZMJXBJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-17(21(27)28-2)12-16(29-14)9-10-19(25)22-23-20(26)13-24-11-5-7-15-6-3-4-8-18(15)24/h3-4,6,8-10,12H,5,7,11,13H2,1-2H3,(H,22,25)(H,23,26)/b10-9+.

What are the key properties of methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?

methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(E)-3-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 24559634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).