2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C23H33N5O3 — CID 146067712

IUPAC2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CC(c3nncn3C)C3(CCN(C(C)C)CC3)C2)cc1
InChIInChI=1S/C23H33N5O3/c1-17(2)27-11-9-23(10-12-27)15-28(13-20(23)22-25-24-16-26(22)3)21(29)14-31-19-7-5-18(30-4)6-8-19/h5-8,16-17,20H,9-15H2,1-4H3
InChIKeyONIHGGVQKDXCMY-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.32
Rot. Bonds6

About 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone

2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 146067712) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID146067712
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCOc1ccc(OCC(=O)N2CC(c3nncn3C)C3(CCN(C(C)C)CC3)C2)cc1
InChIInChI=1S/C23H33N5O3/c1-17(2)27-11-9-23(10-12-27)15-28(13-20(23)22-25-24-16-26(22)3)21(29)14-31-19-7-5-18(30-4)6-8-19/h5-8,16-17,20H,9-15H2,1-4H3
InChIKeyONIHGGVQKDXCMY-UHFFFAOYSA-N
XLogP2.32
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 146067712) is 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone is COc1ccc(OCC(=O)N2CC(c3nncn3C)C3(CCN(C(C)C)CC3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is ONIHGGVQKDXCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-17(2)27-11-9-23(10-12-27)15-28(13-20(23)22-25-24-16-26(22)3)21(29)14-31-19-7-5-18(30-4)6-8-19/h5-8,16-17,20H,9-15H2,1-4H3.
What are the key properties of 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 427.55 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-1-[4-(4-methyl-1,2,4-triazol-3-yl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 146067712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).