4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol

C34H46N2O3 — CID 138493062

About 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol

4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol (PubChem CID 138493062) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 g/mol. Its IUPAC name is 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol.

Molecular Properties

• Compound Name: 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol
• PubChem CID: 138493062
• Molecular Formula: C34H46N2O3
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.35
• IUPAC Name: 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol
• SMILES: C/C=C\C(=C/C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCCN2CCC3(CCNC3)CC2)cc1
• InChI: InChI=1S/C34H46N2O3/c1-3-7-27(4-2)32(8-5-24-37)33(28-9-13-30(38)14-10-28)29-11-15-31(16-12-29)39-25-6-21-36-22-18-34(19-23-36)17-20-35-26-34/h3-4,7,9-16,35,37-38H,5-6,8,17-26H2,1-2H3/b7-3-,27-4+,33-32-
• InChIKey: AXNYPYDOVVBLAW-YKRYRMOZSA-N
• XLogP: 6.33
• TPSA: 64.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol?

The IUPAC name of 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol (CID 138493062) is 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol.

What is the SMILES notation for 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol?

The canonical SMILES for 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol is C/C=C\C(=C/C)\C(CCCO)=C(\c1ccc(O)cc1)c1ccc(OCCCN2CCC3(CCNC3)CC2)cc1.

What is the InChIKey of 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol?

The InChIKey is AXNYPYDOVVBLAW-YKRYRMOZSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-3-7-27(4-2)32(8-5-24-37)33(28-9-13-30(38)14-10-28)29-11-15-31(16-12-29)39-25-6-21-36-22-18-34(19-23-36)17-20-35-26-34/h3-4,7,9-16,35,37-38H,5-6,8,17-26H2,1-2H3/b7-3-,27-4+,33-32-.

What are the key properties of 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol?

4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol has a molecular weight of 530.75 g/mol, XLogP of 6.33, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1Z,3E,4Z)-1-[4-[3-(2,8-diazaspiro[4.5]decan-8-yl)propoxy]phenyl]-3-ethylidene-2-(3-hydroxypropyl)hexa-1,4-dienyl]phenol is sourced from PubChem (CID 138493062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).