2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

C18H23N3O4 — CID 172898988

IUPAC2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC3(CC2)CN(C(=O)CO)CCO3)ccc1O
InChIInChI=1S/C18H23N3O4/c19-10-15-9-14(1-2-16(15)23)11-20-5-3-18(4-6-20)13-21(7-8-25-18)17(24)12-22/h1-2,9,22-23H,3-8,11-13H2
InChIKeyYJVMVHVMNWEMFS-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.45
Rot. Bonds3

About 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile

2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (PubChem CID 172898988) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
PubChem CID172898988
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
SMILESN#Cc1cc(CN2CCC3(CC2)CN(C(=O)CO)CCO3)ccc1O
InChIInChI=1S/C18H23N3O4/c19-10-15-9-14(1-2-16(15)23)11-20-5-3-18(4-6-20)13-21(7-8-25-18)17(24)12-22/h1-2,9,22-23H,3-8,11-13H2
InChIKeyYJVMVHVMNWEMFS-UHFFFAOYSA-N
XLogP0.45
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile (CID 172898988) is 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is N#Cc1cc(CN2CCC3(CC2)CN(C(=O)CO)CCO3)ccc1O.
What is the InChIKey of 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
The InChIKey is YJVMVHVMNWEMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c19-10-15-9-14(1-2-16(15)23)11-20-5-3-18(4-6-20)13-21(7-8-25-18)17(24)12-22/h1-2,9,22-23H,3-8,11-13H2.
What are the key properties of 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile?
2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile has a molecular weight of 345.40 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-(2-hydroxyacetyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile is sourced from PubChem (CID 172898988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).