trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol

C20H20ClN3O2 — CID 170614580

IUPACtrans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
SMILESO[C@@H]1CCC[C@@H](Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C20H20ClN3O2/c21-19-7-4-14(12-23-19)24-20-18-6-5-17(10-13(18)8-9-22-20)26-16-3-1-2-15(25)11-16/h4-10,12,15-16,25H,1-3,11H2,(H,22,24)/t15-,16-/m1/s1
InChIKeyFCWYVPVEPANBMA-HZPDHXFCSA-N
MW369.85 g/mol
LogP4.71
Rot. Bonds4

About trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol

trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol (PubChem CID 170614580) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
PubChem CID170614580
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Nametrans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
SMILESO[C@@H]1CCC[C@@H](Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C20H20ClN3O2/c21-19-7-4-14(12-23-19)24-20-18-6-5-17(10-13(18)8-9-22-20)26-16-3-1-2-15(25)11-16/h4-10,12,15-16,25H,1-3,11H2,(H,22,24)/t15-,16-/m1/s1
InChIKeyFCWYVPVEPANBMA-HZPDHXFCSA-N
XLogP4.71
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxy-1-methylcyclohexan-1-ol
CID 170450504
1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
CID 170435557
[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl] hypofluorite
CID 170450488
N-(6-chloro-3-pyridinyl)-6-[[(1S,2R)-2-fluorocyclopropyl]methoxy]isoquinolin-1-amine
CID 170435958
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
6-(2-bromoethoxy)-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170436032
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
CID 170435914
N-(6-chloro-3-pyridinyl)-6-methylisoquinolin-1-amine
CID 170435794
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol?
The IUPAC name of trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol (CID 170614580) is trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol is O[C@@H]1CCC[C@@H](Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1.
What is the InChIKey of trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol?
The InChIKey is FCWYVPVEPANBMA-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-19-7-4-14(12-23-19)24-20-18-6-5-17(10-13(18)8-9-22-20)26-16-3-1-2-15(25)11-16/h4-10,12,15-16,25H,1-3,11H2,(H,22,24)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol?
trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol has a molecular weight of 369.85 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 170614580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).