4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide

C23H30N6O — CID 135251253

IUPAC4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)N4CCN(CC(C)(C)C)CC4)cc3c2)cn1
InChIInChI=1S/C23H30N6O/c1-23(2,3)16-28-7-9-29(10-8-28)22(30)26-21-12-19-11-17(5-6-18(19)13-24-21)20-14-25-27(4)15-20/h5-6,11-15H,7-10,16H2,1-4H3,(H,24,26,30)
InChIKeyJUNJOLRVWKSMPG-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.83
Rot. Bonds3

About 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide

4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide (PubChem CID 135251253) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
PubChem CID135251253
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)N4CCN(CC(C)(C)C)CC4)cc3c2)cn1
InChIInChI=1S/C23H30N6O/c1-23(2,3)16-28-7-9-29(10-8-28)22(30)26-21-12-19-11-17(5-6-18(19)13-24-21)20-14-25-27(4)15-20/h5-6,11-15H,7-10,16H2,1-4H3,(H,24,26,30)
InChIKeyJUNJOLRVWKSMPG-UHFFFAOYSA-N
XLogP3.83
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
N-[4-deuterio-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-4-methylpiperazine-1-carboxamide
CID 172851605
4-tert-butyl-N-[4-(1-methylpyrazol-4-yl)-2-pyridinyl]piperazine-1-carboxamide
CID 167767382
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
CID 166954545
N-[1-[3-fluoro-1-(2-fluoro-2-methylpropyl)azetidin-3-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166702094
3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 166702449
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954852
1-(1-ethylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrazole-4-carboxamide
CID 138585703
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
(1R,5S)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-(3,3,3-trifluoropropylamino)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 138580217
N-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]morpholine-4-carboxamide
CID 138559189

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide (CID 135251253) is 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide is Cn1cc(-c2ccc3cnc(NC(=O)N4CCN(CC(C)(C)C)CC4)cc3c2)cn1.
What is the InChIKey of 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide?
The InChIKey is JUNJOLRVWKSMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O/c1-23(2,3)16-28-7-9-29(10-8-28)22(30)26-21-12-19-11-17(5-6-18(19)13-24-21)20-14-25-27(4)15-20/h5-6,11-15H,7-10,16H2,1-4H3,(H,24,26,30).
What are the key properties of 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide?
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide is sourced from PubChem (CID 135251253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).