N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine

C21H23ClN4O2 — CID 171404394

IUPACN-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine
SMILESCC1COCCN1CCOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C21H23ClN4O2/c1-15-14-27-10-8-26(15)9-11-28-18-3-4-19-16(12-18)6-7-23-21(19)25-17-2-5-20(22)24-13-17/h2-7,12-13,15H,8-11,14H2,1H3,(H,23,25)
InChIKeyUZDATXOHXZEUKO-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.13
Rot. Bonds6

About N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine

N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine (PubChem CID 171404394) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine
PubChem CID171404394
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine
SMILESCC1COCCN1CCOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1
InChIInChI=1S/C21H23ClN4O2/c1-15-14-27-10-8-26(15)9-11-28-18-3-4-19-16(12-18)6-7-23-21(19)25-17-2-5-20(22)24-13-17/h2-7,12-13,15H,8-11,14H2,1H3,(H,23,25)
InChIKeyUZDATXOHXZEUKO-UHFFFAOYSA-N
XLogP4.13
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(3R)-1-benzylpiperidin-3-yl]oxyisoquinolin-1-amine
CID 16222356
(S)-6-(1-benzylpiperidine-3-yloxy)isoquinolin-1-yl amine
CID 16222361
5-(cyclopentyloxy)-N-(3,5-dichloropyridin-4-yl)-6-methoxyisoquinolin-1-amine
CID 24958040
3-[1-(2,6-Dichloro-3-fluorophenyl)ethoxy]-5-(5-piperazin-1-yl-3-pyridinyl)pyridin-2-amine
CID 146185145
Pyrazine-Pyridine Biheteroaryl 60
CID 5330385
6-[[[1-[2-(3-chloro-6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 44536717
2-isoquinolin-7-yloxy-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192852
2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 122192862
1-[4-[2-Methyl-4-[(2-methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137635955
1-[4-[4-[(2-Methyl-3-pyridinyl)methoxy]phenyl]-2-pyridinyl]piperazine
CID 137659287
2-[17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine
CID 162661523
2-[19-chloro-17-[2-(dimethylamino)ethoxy]-1,3,10,12-tetrazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-2,4,6,8,10,15(20),16,18-octaen-12-yl]-N,N-dimethylethanamine
CID 162662403

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine?
The IUPAC name of N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine (CID 171404394) is N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine.
What is the SMILES notation for N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine?
The canonical SMILES for N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine is CC1COCCN1CCOc1ccc2c(Nc3ccc(Cl)nc3)nccc2c1.
What is the InChIKey of N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine?
The InChIKey is UZDATXOHXZEUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-15-14-27-10-8-26(15)9-11-28-18-3-4-19-16(12-18)6-7-23-21(19)25-17-2-5-20(22)24-13-17/h2-7,12-13,15H,8-11,14H2,1H3,(H,23,25).
What are the key properties of N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine?
N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine has a molecular weight of 398.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-pyridinyl)-6-[2-(3-methylmorpholin-4-yl)ethoxy]isoquinolin-1-amine is sourced from PubChem (CID 171404394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).