3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile

C19H15ClN4O2 — CID 170435593

IUPAC3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
SMILESN#CC1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)COC1
InChIInChI=1S/C19H15ClN4O2/c20-17-4-1-14(8-23-17)24-18-16-3-2-15(7-13(16)5-6-22-18)26-12-19(9-21)10-25-11-19/h1-8H,10-12H2,(H,22,24)
InChIKeyRMCWVMXZFVHZMD-UHFFFAOYSA-N
MW366.81 g/mol
LogP3.95
Rot. Bonds5

About 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile

3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile (PubChem CID 170435593) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
PubChem CID170435593
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
SMILESN#CC1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)COC1
InChIInChI=1S/C19H15ClN4O2/c20-17-4-1-14(8-23-17)24-18-16-3-2-15(7-13(16)5-6-22-18)26-12-19(9-21)10-25-11-19/h1-8H,10-12H2,(H,22,24)
InChIKeyRMCWVMXZFVHZMD-UHFFFAOYSA-N
XLogP3.95
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile
CID 170435712
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine
CID 170435731
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile (CID 170435593) is 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile is N#CC1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)COC1.
What is the InChIKey of 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile?
The InChIKey is RMCWVMXZFVHZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c20-17-4-1-14(8-23-17)24-18-16-3-2-15(7-13(16)5-6-22-18)26-12-19(9-21)10-25-11-19/h1-8H,10-12H2,(H,22,24).
What are the key properties of 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile?
3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile has a molecular weight of 366.81 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile is sourced from PubChem (CID 170435593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).