1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone

C26H28N6O2 — CID 152856568

IUPAC1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)C1
InChIInChI=1S/C26H28N6O2/c1-30(2)22-14-32(15-22)26-10-18(6-7-27-26)25(34)11-21-9-20-8-17(4-5-19(20)12-28-21)23-13-29-31(3)24(23)16-33/h4-10,12-13,22,33H,11,14-16H2,1-3H3
InChIKeyTWRQLNBOYALUCY-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.70
Rot. Bonds7

About 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 152856568) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID152856568
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)C1
InChIInChI=1S/C26H28N6O2/c1-30(2)22-14-32(15-22)26-10-18(6-7-27-26)25(34)11-21-9-20-8-17(4-5-19(20)12-28-21)23-13-29-31(3)24(23)16-33/h4-10,12-13,22,33H,11,14-16H2,1-3H3
InChIKeyTWRQLNBOYALUCY-UHFFFAOYSA-N
XLogP2.70
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)pyridine-4-carboxamide
CID 132057407
4-[4-[isoquinolin-1-yl-[(3R)-piperidin-3-yl]carbamoyl]phenyl]-1-methylpyrazole-5-carboxylic acid
CID 86279103
US10246456, Example 548
CID 118664163
US10246456, Example 316
CID 118664673
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-1-methylpiperidine-4-carboxamide
CID 132056524
N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 132057109
5-(2-Naphthyl)-2-(2-pyridyl)pyrazole-3-carboxylic acid
CID 15956863
5-(2-Naphthyl)-1-(2-pyridyl)pyrazole-3-carboxylic acid
CID 15956864
4-fluoro-N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 132077700
2-[4-(2-fluoroethyl)piperazin-1-yl]-N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]pyridine-4-carboxamide
CID 132077859
N-[8-[1-[[4-[3-[(4-fluorobenzoyl)amino]isoquinolin-6-yl]-1-methylpyrazol-5-yl]methyl]pyrrolidin-3-yl]-6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 132077911
2-[8-Fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147097705

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 152856568) is 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone is CN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CO)ccc4cn3)ccn2)C1.
What is the InChIKey of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is TWRQLNBOYALUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-30(2)22-14-32(15-22)26-10-18(6-7-27-26)25(34)11-21-9-20-8-17(4-5-19(20)12-28-21)23-13-29-31(3)24(23)16-33/h4-10,12-13,22,33H,11,14-16H2,1-3H3.
What are the key properties of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 456.55 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 152856568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).