N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide

C19H21N5O2 — CID 54035431

IUPACN'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide
SMILESCC(c1cc(N=C(N)N2CCOCC2)on1)c1cncc2ccccc12
InChIInChI=1S/C19H21N5O2/c1-13(16-12-21-11-14-4-2-3-5-15(14)16)17-10-18(26-23-17)22-19(20)24-6-8-25-9-7-24/h2-5,10-13H,6-9H2,1H3,(H2,20,22)
InChIKeyLIPMOYVAQRONFR-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.65
Rot. Bonds3

About N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide

N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide (PubChem CID 54035431) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide
PubChem CID54035431
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide
SMILESCC(c1cc(N=C(N)N2CCOCC2)on1)c1cncc2ccccc12
InChIInChI=1S/C19H21N5O2/c1-13(16-12-21-11-14-4-2-3-5-15(14)16)17-10-18(26-23-17)22-19(20)24-6-8-25-9-7-24/h2-5,10-13H,6-9H2,1H3,(H2,20,22)
InChIKeyLIPMOYVAQRONFR-UHFFFAOYSA-N
XLogP2.65
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
The IUPAC name of N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide (CID 54035431) is N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide is CC(c1cc(N=C(N)N2CCOCC2)on1)c1cncc2ccccc12.
What is the InChIKey of N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
The InChIKey is LIPMOYVAQRONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13(16-12-21-11-14-4-2-3-5-15(14)16)17-10-18(26-23-17)22-19(20)24-6-8-25-9-7-24/h2-5,10-13H,6-9H2,1H3,(H2,20,22).
What are the key properties of N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide?
N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide has a molecular weight of 351.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(1-isoquinolin-4-ylethyl)-1,2-oxazol-5-yl]morpholine-4-carboximidamide is sourced from PubChem (CID 54035431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).