[3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate

C30H37FN2O6 — CID 144795975

About [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate

[3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate (PubChem CID 144795975) has the molecular formula C30H37FN2O6 and a molecular weight of 540.63 g/mol. Its IUPAC name is [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate.

Molecular Properties

• Compound Name: [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate
• PubChem CID: 144795975
• Molecular Formula: C30H37FN2O6
• Molecular Weight: 540.63 g/mol
• Exact Mass: 540.26
• IUPAC Name: [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate
• SMILES: CCCCO/C1=C(OC)/C=C(/C(=O)OCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)CCC=C1
• InChI: InChI=1S/C30H37FN2O6/c1-5-6-15-38-24-10-8-7-9-22(17-26(24)37-4)29(34)39-19-30(35,18-32)27-14-13-25(36-3)28(33-27)21-11-12-23(31)20(2)16-21/h8,10-14,16-17,35H,5-7,9,15,18-19,32H2,1-4H3/b10-8?,22-17+,26-24-
• InChIKey: MTDFBQKVCCPATI-DYEGSXCISA-N
• XLogP: 4.85
• TPSA: 113.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate?

The IUPAC name of [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate (CID 144795975) is [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate.

What is the SMILES notation for [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate?

The canonical SMILES for [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate is CCCCO/C1=C(OC)/C=C(/C(=O)OCC(O)(CN)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)CCC=C1.

What is the InChIKey of [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate?

The InChIKey is MTDFBQKVCCPATI-DYEGSXCISA-N. The full InChI is InChI=1S/C30H37FN2O6/c1-5-6-15-38-24-10-8-7-9-22(17-26(24)37-4)29(34)39-19-30(35,18-32)27-14-13-25(36-3)28(33-27)21-11-12-23(31)20(2)16-21/h8,10-14,16-17,35H,5-7,9,15,18-19,32H2,1-4H3/b10-8?,22-17+,26-24-.

What are the key properties of [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate?

[3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate has a molecular weight of 540.63 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-hydroxypropyl] (1E,3Z)-4-butoxy-3-methoxycycloocta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 144795975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).