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

C28H30N6O2 — CID 148899143

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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