2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

C28H37FN6O2 — CID 174365618

About 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (PubChem CID 174365618) has the molecular formula C28H37FN6O2 and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.

Molecular Properties

• Compound Name: 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
• PubChem CID: 174365618
• Molecular Formula: C28H37FN6O2
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
• SMILES: CN1CCC(Oc2cc(F)cc(N3C4CCC3CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C4)c2)CC1
• InChI: InChI=1S/C28H37FN6O2/c1-33-10-8-22(9-11-33)37-23-13-18(29)12-21(14-23)35-19-6-7-20(35)17-34(16-19)26(28(31)32)15-25(30)24-4-2-3-5-27(24)36/h2-5,12-15,19-20,22,36H,6-11,16-17,30-32H2,1H3/b25-15-
• InChIKey: KCPKJMIHCWTAOI-MYYYXRDXSA-N
• XLogP: 2.74
• TPSA: 117.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (CID 174365618) is 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.

What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is CN1CCC(Oc2cc(F)cc(N3C4CCC3CN(C(/C=C(\N)c3ccccc3O)=C(N)N)C4)c2)CC1.

What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

The InChIKey is KCPKJMIHCWTAOI-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H37FN6O2/c1-33-10-8-22(9-11-33)37-23-13-18(29)12-21(14-23)35-19-6-7-20(35)17-34(16-19)26(28(31)32)15-25(30)24-4-2-3-5-27(24)36/h2-5,12-15,19-20,22,36H,6-11,16-17,30-32H2,1H3/b25-15-.

What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?

2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol has a molecular weight of 508.64 g/mol, XLogP of 2.74, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-1,4,4-triamino-3-[8-[3-fluoro-5-(1-methylpiperidin-4-yl)oxyphenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 174365618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).