3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide

C27H30N6O3S — CID 170563322

IUPAC3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
SMILESCN(C)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)c2)CC1
InChIInChI=1S/C27H30N6O3S/c1-31(2)24-9-11-33(12-10-24)37(35,36)25-6-4-5-20(14-25)27(34)30-26-15-22-13-19(7-8-21(22)16-28-26)23-17-29-32(3)18-23/h4-8,13-18,24H,9-12H2,1-3H3,(H,28,30,34)
InChIKeyLLAAOXBTNWOJAN-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.60
Rot. Bonds6

About 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide

3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (PubChem CID 170563322) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
PubChem CID170563322
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Name3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
SMILESCN(C)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)c2)CC1
InChIInChI=1S/C27H30N6O3S/c1-31(2)24-9-11-33(12-10-24)37(35,36)25-6-4-5-20(14-25)27(34)30-26-15-22-13-19(7-8-21(22)16-28-26)23-17-29-32(3)18-23/h4-8,13-18,24H,9-12H2,1-3H3,(H,28,30,34)
InChIKeyLLAAOXBTNWOJAN-UHFFFAOYSA-N
XLogP3.60
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(benzenesulfonyl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]piperidine-4-carboxamide
CID 138589903
4-fluoro-3-[(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)sulfonyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 175973553
1-(1-ethylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrazole-4-carboxamide
CID 138585703
3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-4-fluoro-N-[6-(5-methoxy-1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 170563329
4-methyl-1-(1-methylpiperidin-4-yl)sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrole-3-carboxamide
CID 170563373
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
2-(1-methylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide
CID 146617128
4-(dimethylamino)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138586982
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
3-(4-methylpiperidin-1-yl)sulfonyl-N-pyridin-2-ylbenzamide
CID 1326475
4-(dimethylamino)-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperidine-1-carboxamide
CID 167854454
N-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575205

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
The IUPAC name of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide (CID 170563322) is 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide.
What is the SMILES notation for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
The canonical SMILES for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is CN(C)C1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)c2)CC1.
What is the InChIKey of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
The InChIKey is LLAAOXBTNWOJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-31(2)24-9-11-33(12-10-24)37(35,36)25-6-4-5-20(14-25)27(34)30-26-15-22-13-19(7-8-21(22)16-28-26)23-17-29-32(3)18-23/h4-8,13-18,24H,9-12H2,1-3H3,(H,28,30,34).
What are the key properties of 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide?
3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)piperidin-1-yl]sulfonyl-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide is sourced from PubChem (CID 170563322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).