[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

C25H31N3O2 — CID 126465552

IUPAC[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CC12CCN(Cc1ccccc1O)CC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N3O2/c29-23-9-5-4-6-20(23)19-26-12-10-25(11-13-26)18-22(25)24(30)28-16-14-27(15-17-28)21-7-2-1-3-8-21/h1-9,22,29H,10-19H2
InChIKeyWRVLEXJVWMICDE-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.34
Rot. Bonds4

About [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone

[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 126465552) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID126465552
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(C1CC12CCN(Cc1ccccc1O)CC2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H31N3O2/c29-23-9-5-4-6-20(23)19-26-12-10-25(11-13-26)18-22(25)24(30)28-16-14-27(15-17-28)21-7-2-1-3-8-21/h1-9,22,29H,10-19H2
InChIKeyWRVLEXJVWMICDE-UHFFFAOYSA-N
XLogP3.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone (CID 126465552) is [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(C1CC12CCN(Cc1ccccc1O)CC2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is WRVLEXJVWMICDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-23-9-5-4-6-20(23)19-26-12-10-25(11-13-26)18-22(25)24(30)28-16-14-27(15-17-28)21-7-2-1-3-8-21/h1-9,22,29H,10-19H2.
What are the key properties of [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone?
[6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 405.54 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-hydroxyphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 126465552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).