6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine

C18H13Cl2N5O — CID 170450367

IUPAC6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cn[nH]c4Cl)ccc23)cn1
InChIInChI=1S/C18H13Cl2N5O/c19-16-4-1-13(9-22-16)24-18-15-3-2-14(7-11(15)5-6-21-18)26-10-12-8-23-25-17(12)20/h1-9H,10H2,(H,21,24)(H,23,25)
InChIKeyXMCDBMHFGDLJSF-UHFFFAOYSA-N
MW386.24 g/mol
LogP4.98
Rot. Bonds5

About 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine

6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine (PubChem CID 170450367) has the molecular formula C18H13Cl2N5O and a molecular weight of 386.24 g/mol. Its IUPAC name is 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine.

Molecular Properties

Compound Name6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
PubChem CID170450367
Molecular FormulaC18H13Cl2N5O
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine
SMILESClc1ccc(Nc2nccc3cc(OCc4cn[nH]c4Cl)ccc23)cn1
InChIInChI=1S/C18H13Cl2N5O/c19-16-4-1-13(9-22-16)24-18-15-3-2-14(7-11(15)5-6-21-18)26-10-12-8-23-25-17(12)20/h1-9H,10H2,(H,21,24)(H,23,25)
InChIKeyXMCDBMHFGDLJSF-UHFFFAOYSA-N
XLogP4.98
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 54.98
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

N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-4-ylmethoxy)isoquinolin-1-amine
CID 170450356
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-(1,2-thiazol-4-ylmethoxy)isoquinolin-1-amine
CID 170435872
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-[[(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
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
N-(6-chloro-3-pyridinyl)-6-[[5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methoxy]isoquinolin-1-amine
CID 170614563
N-(6-chloro-3-pyridinyl)-6-(1H-pyrazol-5-yl)isoquinolin-1-amine
CID 170450423

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
The IUPAC name of 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine (CID 170450367) is 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine.
What is the SMILES notation for 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
The canonical SMILES for 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine is Clc1ccc(Nc2nccc3cc(OCc4cn[nH]c4Cl)ccc23)cn1.
What is the InChIKey of 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
The InChIKey is XMCDBMHFGDLJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N5O/c19-16-4-1-13(9-22-16)24-18-15-3-2-14(7-11(15)5-6-21-18)26-10-12-8-23-25-17(12)20/h1-9H,10H2,(H,21,24)(H,23,25).
What are the key properties of 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine?
6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine has a molecular weight of 386.24 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-1H-pyrazol-4-yl)methoxy]-N-(6-chloro-3-pyridinyl)isoquinolin-1-amine is sourced from PubChem (CID 170450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).