4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol

C33H42N2O3 — CID 138614526

About 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol

4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol (PubChem CID 138614526) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol.

Molecular Properties

• Compound Name: 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol
• PubChem CID: 138614526
• Molecular Formula: C33H42N2O3
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.32
• IUPAC Name: 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol
• SMILES: C=C/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1
• InChI: InChI=1S/C33H42N2O3/c1-3-4-5-7-26(2)31(8-6-22-36)32(27-9-13-29(37)14-10-27)28-11-15-30(16-12-28)38-23-21-35-20-18-33(25-35)17-19-34-24-33/h3-5,7,9-16,34,36-37H,1,6,8,17-25H2,2H3/b5-4-,26-7+,32-31-
• InChIKey: ADOFZNKGTKJDKX-MHLGRGGYSA-N
• XLogP: 5.72
• TPSA: 64.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol?

The IUPAC name of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol (CID 138614526) is 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol.

What is the SMILES notation for 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol?

The canonical SMILES for 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol is C=C/C=C\C=C(C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCN2CCC3(CCNC3)C2)cc1.

What is the InChIKey of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol?

The InChIKey is ADOFZNKGTKJDKX-MHLGRGGYSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-3-4-5-7-26(2)31(8-6-22-36)32(27-9-13-29(37)14-10-27)28-11-15-30(16-12-28)38-23-21-35-20-18-33(25-35)17-19-34-24-33/h3-5,7,9-16,34,36-37H,1,6,8,17-25H2,2H3/b5-4-,26-7+,32-31-.

What are the key properties of 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol?

4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol has a molecular weight of 514.71 g/mol, XLogP of 5.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z,3E,5Z)-1-[4-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethoxy]phenyl]-2-(3-hydroxypropyl)-3-methylocta-1,3,5,7-tetraenyl]phenol is sourced from PubChem (CID 138614526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).