2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

C26H30N4O3 — CID 70696687

IUPAC2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4cccn4)cc2)C3)cc1
InChIInChI=1S/C26H30N4O3/c1-32-23-7-9-24(10-8-23)33-18-25(31)29-15-11-26(12-16-29)19-28(20-26)17-21-3-5-22(6-4-21)30-14-2-13-27-30/h2-10,13-14H,11-12,15-20H2,1H3
InChIKeyRJRLHHFDUWHJMV-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.38
Rot. Bonds7

About 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (PubChem CID 70696687) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
PubChem CID70696687
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4cccn4)cc2)C3)cc1
InChIInChI=1S/C26H30N4O3/c1-32-23-7-9-24(10-8-23)33-18-25(31)29-15-11-26(12-16-29)19-28(20-26)17-21-3-5-22(6-4-21)30-14-2-13-27-30/h2-10,13-14H,11-12,15-20H2,1H3
InChIKeyRJRLHHFDUWHJMV-UHFFFAOYSA-N
XLogP3.38
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone (CID 70696687) is 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4cccn4)cc2)C3)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
The InChIKey is RJRLHHFDUWHJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-32-23-7-9-24(10-8-23)33-18-25(31)29-15-11-26(12-16-29)19-28(20-26)17-21-3-5-22(6-4-21)30-14-2-13-27-30/h2-10,13-14H,11-12,15-20H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone?
2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone has a molecular weight of 446.55 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[2-[(4-pyrazol-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone is sourced from PubChem (CID 70696687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).