N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine

C18H14ClN5O — CID 170450356

IUPACN-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cn[nH]c4)ccc23)cn1
InChIInChI=1S/C18H14ClN5O/c19-17-4-1-14(10-21-17)24-18-16-3-2-15(7-13(16)5-6-20-18)25-11-12-8-22-23-9-12/h1-10H,11H2,(H,20,24)(H,22,23)
InChIKeyDFYZQTINLSRJIA-UHFFFAOYSA-N
MW351.80 g/mol
LogP4.33
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine (PubChem CID 170450356) has the molecular formula C18H14ClN5O and a molecular weight of 351.80 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
PubChem CID170450356
Molecular FormulaC18H14ClN5O
Molecular Weight351.80 g/mol
Exact Mass351.09
IUPAC NameN-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cn[nH]c4)ccc23)cn1
InChIInChI=1S/C18H14ClN5O/c19-17-4-1-14(10-21-17)24-18-16-3-2-15(7-13(16)5-6-20-18)25-11-12-8-22-23-9-12/h1-10H,11H2,(H,20,24)(H,22,23)
InChIKeyDFYZQTINLSRJIA-UHFFFAOYSA-N
XLogP4.33
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
CID 170450367
N-(6-chloro-3-pyridinyl)-6-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
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-[[(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-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
3-[[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxymethyl]oxetane-3-carbonitrile
CID 170435593
N-(6-chloro-3-pyridinyl)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethoxy)isoquinolin-1-amine
CID 170614527
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

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine (CID 170450356) is N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(OCc4cn[nH]c4)ccc23)cn1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine?
The InChIKey is DFYZQTINLSRJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O/c19-17-4-1-14(10-21-17)24-18-16-3-2-15(7-13(16)5-6-20-18)25-11-12-8-22-23-9-12/h1-10H,11H2,(H,20,24)(H,22,23).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine has a molecular weight of 351.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine is sourced from PubChem (CID 170450356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).