[5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid

C34H45BN2O2 — CID 164922888

About [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid

[5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid (PubChem CID 164922888) has the molecular formula C34H45BN2O2 and a molecular weight of 524.56 g/mol. Its IUPAC name is [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid.

Molecular Properties

• Compound Name: [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
• PubChem CID: 164922888
• Molecular Formula: C34H45BN2O2
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.36
• IUPAC Name: [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid
• SMILES: C=C/C=C\C(=C/C)C1CCc2cc(B(O)O)ccc2C1c1ccc(N2CCC3(CCN(CC)CC3)CC2)cc1
• InChI: InChI=1S/C34H45BN2O2/c1-4-7-8-26(5-2)31-15-11-28-25-29(35(38)39)12-16-32(28)33(31)27-9-13-30(14-10-27)37-23-19-34(20-24-37)17-21-36(6-3)22-18-34/h4-5,7-10,12-14,16,25,31,33,38-39H,1,6,11,15,17-24H2,2-3H3/b8-7-,26-5+
• InChIKey: YJTDZJUBZMILEI-GUYNADSVSA-N
• XLogP: 5.45
• TPSA: 46.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?

The IUPAC name of [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid (CID 164922888) is [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid.

What is the SMILES notation for [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?

The canonical SMILES for [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid is C=C/C=C\C(=C/C)C1CCc2cc(B(O)O)ccc2C1c1ccc(N2CCC3(CCN(CC)CC3)CC2)cc1.

What is the InChIKey of [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?

The InChIKey is YJTDZJUBZMILEI-GUYNADSVSA-N. The full InChI is InChI=1S/C34H45BN2O2/c1-4-7-8-26(5-2)31-15-11-28-25-29(35(38)39)12-16-32(28)33(31)27-9-13-30(14-10-27)37-23-19-34(20-24-37)17-21-36(6-3)22-18-34/h4-5,7-10,12-14,16,25,31,33,38-39H,1,6,11,15,17-24H2,2-3H3/b8-7-,26-5+.

What are the key properties of [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid?

[5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid has a molecular weight of 524.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]boronic acid is sourced from PubChem (CID 164922888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).