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

C20H17ClN4O2 — CID 170435712

IUPAC(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile
SMILESN#C[C@]1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)CCOC1
InChIInChI=1S/C20H17ClN4O2/c21-18-4-1-15(10-24-18)25-19-17-3-2-16(9-14(17)5-7-23-19)27-13-20(11-22)6-8-26-12-20/h1-5,7,9-10H,6,8,12-13H2,(H,23,25)/t20-/m1/s1
InChIKeyBIQGLLGFUISFEX-HXUWFJFHSA-N
MW380.84 g/mol
LogP4.34
Rot. Bonds5

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

(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile (PubChem CID 170435712) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile
PubChem CID170435712
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile
SMILESN#C[C@]1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)CCOC1
InChIInChI=1S/C20H17ClN4O2/c21-18-4-1-15(10-24-18)25-19-17-3-2-16(9-14(17)5-7-23-19)27-13-20(11-22)6-8-26-12-20/h1-5,7,9-10H,6,8,12-13H2,(H,23,25)/t20-/m1/s1
InChIKeyBIQGLLGFUISFEX-HXUWFJFHSA-N
XLogP4.34
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
CID 170435593
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
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
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-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine
CID 171404394
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
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 (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile?
The IUPAC name of (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile (CID 170435712) is (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile.
What is the SMILES notation for (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile?
The canonical SMILES for (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile is N#C[C@]1(COc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)CCOC1.
What is the InChIKey of (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile?
The InChIKey is BIQGLLGFUISFEX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c21-18-4-1-15(10-24-18)25-19-17-3-2-16(9-14(17)5-7-23-19)27-13-20(11-22)6-8-26-12-20/h1-5,7,9-10H,6,8,12-13H2,(H,23,25)/t20-/m1/s1.
What are the key properties of (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile?
(3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile has a molecular weight of 380.84 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 170435712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).