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

C28H30N6O2 — CID 148899143

IUPAC1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CO
InChIInChI=1S/C28H30N6O2/c1-32-26(18-35)25(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-27(36)20-6-7-29-28(14-20)34-10-8-33(9-11-34)24-4-5-24/h2-3,6-7,12-14,16-17,24,35H,4-5,8-11,15,18H2,1H3
InChIKeyPGLFKHOGTZVZJR-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.23
Rot. Bonds7

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

1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 148899143) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID148899143
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CO
InChIInChI=1S/C28H30N6O2/c1-32-26(18-35)25(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-27(36)20-6-7-29-28(14-20)34-10-8-33(9-11-34)24-4-5-24/h2-3,6-7,12-14,16-17,24,35H,4-5,8-11,15,18H2,1H3
InChIKeyPGLFKHOGTZVZJR-UHFFFAOYSA-N
XLogP3.23
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.23
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
3-methyl-2-{2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl}butan-2-ol
CID 118890843
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
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
1-[2-[4-(2-Fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 147556735
1-[2-[4-(2-Fluoroethyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 147563351
1-[3-Fluoro-2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 148343350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 148899143) is 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C6CC6)CC5)c4)cc3c2)c1CO.
What is the InChIKey of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is PGLFKHOGTZVZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-32-26(18-35)25(17-31-32)19-2-3-21-16-30-23(13-22(21)12-19)15-27(36)20-6-7-29-28(14-20)34-10-8-33(9-11-34)24-4-5-24/h2-3,6-7,12-14,16-17,24,35H,4-5,8-11,15,18H2,1H3.
What are the key properties of 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 482.59 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 148899143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).