5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile

C18H23N3O3 — CID 172898987

IUPAC5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile
SMILESCC(=O)N1CCOC2(CCN(Cc3ccc(O)c(C#N)c3)CC2)C1
InChIInChI=1S/C18H23N3O3/c1-14(22)21-8-9-24-18(13-21)4-6-20(7-5-18)12-15-2-3-17(23)16(10-15)11-19/h2-3,10,23H,4-9,12-13H2,1H3
InChIKeyXSARFOUVACXSNV-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.48
Rot. Bonds2

About 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile

5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile (PubChem CID 172898987) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile
PubChem CID172898987
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile
SMILESCC(=O)N1CCOC2(CCN(Cc3ccc(O)c(C#N)c3)CC2)C1
InChIInChI=1S/C18H23N3O3/c1-14(22)21-8-9-24-18(13-21)4-6-20(7-5-18)12-15-2-3-17(23)16(10-15)11-19/h2-3,10,23H,4-9,12-13H2,1H3
InChIKeyXSARFOUVACXSNV-UHFFFAOYSA-N
XLogP1.48
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile?
The IUPAC name of 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile (CID 172898987) is 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile?
The canonical SMILES for 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile is CC(=O)N1CCOC2(CCN(Cc3ccc(O)c(C#N)c3)CC2)C1.
What is the InChIKey of 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile?
The InChIKey is XSARFOUVACXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-14(22)21-8-9-24-18(13-21)4-6-20(7-5-18)12-15-2-3-17(23)16(10-15)11-19/h2-3,10,23H,4-9,12-13H2,1H3.
What are the key properties of 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile?
5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile has a molecular weight of 329.40 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 172898987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).