5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H34N2O — CID 171719803

About 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol

5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 171719803) has the molecular formula C31H34N2O and a molecular weight of 450.63 g/mol. Its IUPAC name is 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

• Compound Name: 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
• PubChem CID: 171719803
• Molecular Formula: C31H34N2O
• Molecular Weight: 450.63 g/mol
• Exact Mass: 450.27
• IUPAC Name: 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
• SMILES: Oc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(N2CCCC3(CCNC3)C2)cc1
• InChI: InChI=1S/C31H34N2O/c34-27-14-15-29-25(20-27)8-4-9-28(23-6-2-1-3-7-23)30(29)24-10-12-26(13-11-24)33-19-5-16-31(22-33)17-18-32-21-31/h1-3,6-7,10-15,20,32,34H,4-5,8-9,16-19,21-22H2
• InChIKey: NBLZXEBVOIUDQQ-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The IUPAC name of 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 171719803) is 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol.

What is the SMILES notation for 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The canonical SMILES for 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccccc1)=C2c1ccc(N2CCCC3(CCNC3)C2)cc1.

What is the InChIKey of 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

The InChIKey is NBLZXEBVOIUDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O/c34-27-14-15-29-25(20-27)8-4-9-28(23-6-2-1-3-7-23)30(29)24-10-12-26(13-11-24)33-19-5-16-31(22-33)17-18-32-21-31/h1-3,6-7,10-15,20,32,34H,4-5,8-9,16-19,21-22H2.

What are the key properties of 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol?

5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 450.63 g/mol, XLogP of 6.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 171719803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).