2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone

C23H22N6O2 — CID 153226798

IUPAC2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)nn1
InChIInChI=1S/C23H22N6O2/c1-28-15-21(26-27-28)16-2-3-18-14-25-20(11-19(18)10-16)13-22(30)17-4-5-24-23(12-17)29-6-8-31-9-7-29/h2-5,10-12,14-15H,6-9,13H2,1H3
InChIKeyWOTMKFCOJBCVIF-UHFFFAOYSA-N
MW414.47 g/mol
LogP2.69
Rot. Bonds5

About 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone

2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone (PubChem CID 153226798) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
PubChem CID153226798
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)nn1
InChIInChI=1S/C23H22N6O2/c1-28-15-21(26-27-28)16-2-3-18-14-25-20(11-19(18)10-16)13-22(30)17-4-5-24-23(12-17)29-6-8-31-9-7-29/h2-5,10-12,14-15H,6-9,13H2,1H3
InChIKeyWOTMKFCOJBCVIF-UHFFFAOYSA-N
XLogP2.69
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone with MolForge

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Related Compounds

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]ethanone
CID 147183577
1-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 162095531
2-[6-(2-amino-1,3-thiazol-5-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
CID 147886278
1-[2-[4,4-bis(trideuteriomethyl)piperazin-4-ium-1-yl]-4-pyridinyl]-2-[6-(1-methyltriazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 162238500
N-[7-(1-methyltriazol-4-yl)quinazolin-2-yl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 138590730
1-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 147729876
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone
CID 160680049
1-[4-(difluoromethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 152926509
2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 157291499
1-[4-(1-fluoroethoxy)phenyl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644364
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
The IUPAC name of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone (CID 153226798) is 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
The canonical SMILES for 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone is Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)nn1.
What is the InChIKey of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
The InChIKey is WOTMKFCOJBCVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-28-15-21(26-27-28)16-2-3-18-14-25-20(11-19(18)10-16)13-22(30)17-4-5-24-23(12-17)29-6-8-31-9-7-29/h2-5,10-12,14-15H,6-9,13H2,1H3.
What are the key properties of 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone?
2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone has a molecular weight of 414.47 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone is sourced from PubChem (CID 153226798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).