1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol

C18H23N3O2 — CID 173103008

IUPAC1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol
SMILESOC(CON=Cc1nccc2ccccc12)CN1CCCCC1
InChIInChI=1S/C18H23N3O2/c22-16(13-21-10-4-1-5-11-21)14-23-20-12-18-17-7-3-2-6-15(17)8-9-19-18/h2-3,6-9,12,16,22H,1,4-5,10-11,13-14H2
InChIKeySSVUBVFCCQPOIF-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.43
Rot. Bonds6

About 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol

1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol (PubChem CID 173103008) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol
PubChem CID173103008
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol
SMILESOC(CON=Cc1nccc2ccccc12)CN1CCCCC1
InChIInChI=1S/C18H23N3O2/c22-16(13-21-10-4-1-5-11-21)14-23-20-12-18-17-7-3-2-6-15(17)8-9-19-18/h2-3,6-9,12,16,22H,1,4-5,10-11,13-14H2
InChIKeySSVUBVFCCQPOIF-UHFFFAOYSA-N
XLogP2.43
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
N-(2-hydroxy-3-piperidin-1-ylpropoxy)-3-phenylprop-2-enimidoyl chloride
CID 73432834
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21236635
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-(2,2-diphenylethoxy)-3-piperidin-1-ylpropan-2-ol
CID 43865699
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2R)-1-(2,2-diphenylethoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 51975293
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501

Frequently Asked Questions

What is the IUPAC name of 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol (CID 173103008) is 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol is OC(CON=Cc1nccc2ccccc12)CN1CCCCC1.
What is the InChIKey of 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol?
The InChIKey is SSVUBVFCCQPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-16(13-21-10-4-1-5-11-21)14-23-20-12-18-17-7-3-2-6-15(17)8-9-19-18/h2-3,6-9,12,16,22H,1,4-5,10-11,13-14H2.
What are the key properties of 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol?
1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol has a molecular weight of 313.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isoquinolin-1-ylmethylideneamino)oxy-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 173103008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).