N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine

C20H20ClN3O — CID 170435731

IUPACN-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine
SMILESCC1(CCc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)COC1
InChIInChI=1S/C20H20ClN3O/c1-20(12-25-13-20)8-6-14-2-4-17-15(10-14)7-9-22-19(17)24-16-3-5-18(21)23-11-16/h2-5,7,9-11H,6,8,12-13H2,1H3,(H,22,24)
InChIKeyGKAGJACRVWVIBK-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.00
Rot. Bonds5

About N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine (PubChem CID 170435731) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine
PubChem CID170435731
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC NameN-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine
SMILESCC1(CCc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)COC1
InChIInChI=1S/C20H20ClN3O/c1-20(12-25-13-20)8-6-14-2-4-17-15(10-14)7-9-22-19(17)24-16-3-5-18(21)23-11-16/h2-5,7,9-11H,6,8,12-13H2,1H3,(H,22,24)
InChIKeyGKAGJACRVWVIBK-UHFFFAOYSA-N
XLogP5.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine (CID 170435731) is N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine is CC1(CCc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)COC1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine?
The InChIKey is GKAGJACRVWVIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-20(12-25-13-20)8-6-14-2-4-17-15(10-14)7-9-22-19(17)24-16-3-5-18(21)23-11-16/h2-5,7,9-11H,6,8,12-13H2,1H3,(H,22,24).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine has a molecular weight of 353.85 g/mol, XLogP of 5.00, 5 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-[2-(3-methyloxetan-3-yl)ethyl]isoquinolin-1-amine is sourced from PubChem (CID 170435731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).