N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine

C20H14ClN3O — CID 170435766

IUPACN-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(Oc4ccccc4)ccc23)cn1
InChIInChI=1S/C20H14ClN3O/c21-19-9-6-15(13-23-19)24-20-18-8-7-17(12-14(18)10-11-22-20)25-16-4-2-1-3-5-16/h1-13H,(H,22,24)
InChIKeyDCQKBCVSMONBGX-UHFFFAOYSA-N
MW347.81 g/mol
LogP5.82
Rot. Bonds4

About N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine (PubChem CID 170435766) has the molecular formula C20H14ClN3O and a molecular weight of 347.81 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
PubChem CID170435766
Molecular FormulaC20H14ClN3O
Molecular Weight347.81 g/mol
Exact Mass347.08
IUPAC NameN-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(Oc4ccccc4)ccc23)cn1
InChIInChI=1S/C20H14ClN3O/c21-19-9-6-15(13-23-19)24-20-18-8-7-17(12-14(18)10-11-22-20)25-16-4-2-1-3-5-16/h1-13H,(H,22,24)
InChIKeyDCQKBCVSMONBGX-UHFFFAOYSA-N
XLogP5.82
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.81
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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-methylisoquinolin-1-amine
CID 170435794
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
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
CID 170614580
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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine (CID 170435766) is N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(Oc4ccccc4)ccc23)cn1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine?
The InChIKey is DCQKBCVSMONBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O/c21-19-9-6-15(13-23-19)24-20-18-8-7-17(12-14(18)10-11-22-20)25-16-4-2-1-3-5-16/h1-13H,(H,22,24).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine has a molecular weight of 347.81 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine is sourced from PubChem (CID 170435766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).