2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid

C34H38N2O3 — CID 164923544

About 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid

2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid (PubChem CID 164923544) has the molecular formula C34H38N2O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid
• PubChem CID: 164923544
• Molecular Formula: C34H38N2O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.29
• IUPAC Name: 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid
• SMILES: O=C(O)CN1CCCC2(CCC1)CN(c1ccc(C3=C(c4ccccc4)CCCc4cc(O)ccc43)cc1)C2
• InChI: InChI=1S/C34H38N2O3/c37-29-15-16-31-27(21-29)9-4-10-30(25-7-2-1-3-8-25)33(31)26-11-13-28(14-12-26)36-23-34(24-36)17-5-19-35(20-6-18-34)22-32(38)39/h1-3,7-8,11-16,21,37H,4-6,9-10,17-20,22-24H2,(H,38,39)
• InChIKey: BJTNMMJJUQEOIT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid?

The IUPAC name of 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid (CID 164923544) is 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid.

What is the SMILES notation for 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid?

The canonical SMILES for 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid is O=C(O)CN1CCCC2(CCC1)CN(c1ccc(C3=C(c4ccccc4)CCCc4cc(O)ccc43)cc1)C2.

What is the InChIKey of 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid?

The InChIKey is BJTNMMJJUQEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O3/c37-29-15-16-31-27(21-29)9-4-10-30(25-7-2-1-3-8-25)33(31)26-11-13-28(14-12-26)36-23-34(24-36)17-5-19-35(20-6-18-34)22-32(38)39/h1-3,7-8,11-16,21,37H,4-6,9-10,17-20,22-24H2,(H,38,39).

What are the key properties of 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid?

2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid has a molecular weight of 522.69 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,8-diazaspiro[3.7]undecan-8-yl]acetic acid is sourced from PubChem (CID 164923544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).