N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine

C17H16ClN3O2 — CID 170435914

IUPACN-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
SMILESCOCCOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C17H16ClN3O2/c1-22-8-9-23-14-3-4-15-12(10-14)6-7-19-17(15)21-13-2-5-16(18)20-11-13/h2-7,10-11H,8-9H2,1H3,(H,19,21)
InChIKeyXTUZUBYDXGTDGP-UHFFFAOYSA-N
MW329.79 g/mol
LogP4.05
Rot. Bonds6

About N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine (PubChem CID 170435914) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
PubChem CID170435914
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC NameN-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine
SMILESCOCCOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C17H16ClN3O2/c1-22-8-9-23-14-3-4-15-12(10-14)6-7-19-17(15)21-13-2-5-16(18)20-11-13/h2-7,10-11H,8-9H2,1H3,(H,19,21)
InChIKeyXTUZUBYDXGTDGP-UHFFFAOYSA-N
XLogP4.05
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 170450422
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435827
N-(6-chloro-3-pyridinyl)-6-[2-(3-fluoroazetidin-1-yl)ethoxy]isoquinolin-1-amine
CID 170435897
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
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-methylisoquinolin-1-amine
CID 170435794
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine (CID 170435914) is N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine is COCCOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine?
The InChIKey is XTUZUBYDXGTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-22-8-9-23-14-3-4-15-12(10-14)6-7-19-17(15)21-13-2-5-16(18)20-11-13/h2-7,10-11H,8-9H2,1H3,(H,19,21).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine has a molecular weight of 329.79 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-(2-methoxyethoxy)isoquinolin-1-amine is sourced from PubChem (CID 170435914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).