2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid

C31H32N2O3 — CID 171719843

IUPAC2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid
SMILESO=C(O)CN1CCC2(C1)CN(c1ccc(C3=C(c4ccccc4)CCCc4cc(O)ccc43)cc1)C2
InChIInChI=1S/C31H32N2O3/c34-26-13-14-28-24(17-26)7-4-8-27(22-5-2-1-3-6-22)30(28)23-9-11-25(12-10-23)33-20-31(21-33)15-16-32(19-31)18-29(35)36/h1-3,5-6,9-14,17,34H,4,7-8,15-16,18-21H2,(H,35,36)
InChIKeyRXIGHPQXRZGVTK-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.28
Rot. Bonds5

About 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid

2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid (PubChem CID 171719843) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid
PubChem CID171719843
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid
SMILESO=C(O)CN1CCC2(C1)CN(c1ccc(C3=C(c4ccccc4)CCCc4cc(O)ccc43)cc1)C2
InChIInChI=1S/C31H32N2O3/c34-26-13-14-28-24(17-26)7-4-8-27(22-5-2-1-3-6-22)30(28)23-9-11-25(12-10-23)33-20-31(21-33)15-16-32(19-31)18-29(35)36/h1-3,5-6,9-14,17,34H,4,7-8,15-16,18-21H2,(H,35,36)
InChIKeyRXIGHPQXRZGVTK-UHFFFAOYSA-N
XLogP5.28
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid with MolForge

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Related Compounds

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
5-[4-(2,7-diazaspiro[4.5]decan-7-yl)phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 171719803
5-[4-[4-(3-aminopropyl)-4-propylazepan-1-yl]phenyl]-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 164923029
2-(2,6-dioxopiperidin-3-yl)-6-[2-[2-[4-[6-(4-fluorophenyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]-2,6-diazaspiro[3.3]heptan-6-yl]acetyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164923912
6-[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,6-diazaspiro[3.5]nonane
CID 164924047
2-[4-(6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 164924440
2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-2,8-diazaspiro[3.5]nonan-8-yl]acetic acid
CID 164924450
benzene;2-(2-phenyl-2,7-diazaspiro[4.4]nonan-7-yl)acetaldehyde;5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923370
3-[6-[4-[5-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170450341
6-(4-fluorophenyl)-5-phenyl-7,8-dihydronaphthalen-2-ol
CID 173266078
1-[4-[6-(6-cyclopropyl-3-pyridinyl)-2-hydroxy-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]piperidine-4-carbaldehyde
CID 171443041
6-(4-hydroxyphenyl)-5-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7,8-dihydronaphthalen-2-ol
CID 171637557

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]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid?
The IUPAC name of 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid (CID 171719843) is 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-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]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid is O=C(O)CN1CCC2(C1)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]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid?
The InChIKey is RXIGHPQXRZGVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c34-26-13-14-28-24(17-26)7-4-8-27(22-5-2-1-3-6-22)30(28)23-9-11-25(12-10-23)33-20-31(21-33)15-16-32(19-31)18-29(35)36/h1-3,5-6,9-14,17,34H,4,7-8,15-16,18-21H2,(H,35,36).
What are the key properties of 2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid?
2-[2-[4-(2-hydroxy-6-phenyl-8,9-dihydro-7H-benzo[7]annulen-5-yl)phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid has a molecular weight of 480.61 g/mol, XLogP of 5.28, 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]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid is sourced from PubChem (CID 171719843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).