4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide

C27H29N5O — CID 157330399

IUPAC4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)cc1
InChIInChI=1S/C27H29N5O/c1-19-6-8-20(9-7-19)27(33)30-26-15-23-14-21(10-11-22(23)16-28-26)24-17-29-31(2)25(24)18-32-12-4-3-5-13-32/h6-11,14-17H,3-5,12-13,18H2,1-2H3,(H,28,30,33)
InChIKeyRNHWYGSXJGEWRJ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.18
Rot. Bonds5

About 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide

4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide (PubChem CID 157330399) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
PubChem CID157330399
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)cc1
InChIInChI=1S/C27H29N5O/c1-19-6-8-20(9-7-19)27(33)30-26-15-23-14-21(10-11-22(23)16-28-26)24-17-29-31(2)25(24)18-32-12-4-3-5-13-32/h6-11,14-17H,3-5,12-13,18H2,1-2H3,(H,28,30,33)
InChIKeyRNHWYGSXJGEWRJ-UHFFFAOYSA-N
XLogP5.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-methylbenzamide
CID 160845626
4-fluoro-N-[6-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138588716
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702221
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
CID 135302487
N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 166954543
N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
CID 158199774
1-(4-fluorophenyl)-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 153123482
N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 145392566
1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 152803539
4-methyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]benzamide
CID 155295664
2-fluoro-2-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]cinnolin-3-yl]propanamide
CID 138587985
N-[6-[1,5-dimethyl-2-(morpholin-4-ylmethyl)pyrrol-3-yl]isoquinolin-3-yl]-2-methyl-1,3-dihydroisoindole-5-carboxamide
CID 145392306

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide?
The IUPAC name of 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide (CID 157330399) is 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide is Cc1ccc(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)cc1.
What is the InChIKey of 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide?
The InChIKey is RNHWYGSXJGEWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-19-6-8-20(9-7-19)27(33)30-26-15-23-14-21(10-11-22(23)16-28-26)24-17-29-31(2)25(24)18-32-12-4-3-5-13-32/h6-11,14-17H,3-5,12-13,18H2,1-2H3,(H,28,30,33).
What are the key properties of 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide?
4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide has a molecular weight of 439.56 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide is sourced from PubChem (CID 157330399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).