3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

C19H18N4O2 — CID 166702449

IUPAC3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)C45CC4(CO)C5)cc3c2)cn1
InChIInChI=1S/C19H18N4O2/c1-23-8-15(7-21-23)12-2-3-13-6-20-16(5-14(13)4-12)22-17(25)19-9-18(19,10-19)11-24/h2-8,24H,9-11H2,1H3,(H,20,22,25)
InChIKeyJZWWWCJMGZSOFP-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.35
Rot. Bonds4

About 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide

3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (PubChem CID 166702449) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
PubChem CID166702449
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
SMILESCn1cc(-c2ccc3cnc(NC(=O)C45CC4(CO)C5)cc3c2)cn1
InChIInChI=1S/C19H18N4O2/c1-23-8-15(7-21-23)12-2-3-13-6-20-16(5-14(13)4-12)22-17(25)19-9-18(19,10-19)11-24/h2-8,24H,9-11H2,1H3,(H,20,22,25)
InChIKeyJZWWWCJMGZSOFP-UHFFFAOYSA-N
XLogP2.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
4-(2,2-dimethylpropyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]piperazine-1-carboxamide
CID 135251253
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
(E)-2-[(Z)-[(6E)-6-butan-2-ylidenecyclohexa-2,4-dien-1-ylidene]methyl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]but-2-enamide
CID 166787378
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
N-methyl-6-(1-methylpyrazol-4-yl)isoquinoline-3-carboxamide
CID 168926334
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
CID 166954545
1-(1-ethylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrazole-4-carboxamide
CID 138585703
4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]-1H-pyridin-2-one
CID 145392220
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
2-(1-methylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide
CID 146617128

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide (CID 166702449) is 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is Cn1cc(-c2ccc3cnc(NC(=O)C45CC4(CO)C5)cc3c2)cn1.
What is the InChIKey of 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
The InChIKey is JZWWWCJMGZSOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c1-23-8-15(7-21-23)12-2-3-13-6-20-16(5-14(13)4-12)22-17(25)19-9-18(19,10-19)11-24/h2-8,24H,9-11H2,1H3,(H,20,22,25).
What are the key properties of 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide?
3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide has a molecular weight of 334.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide is sourced from PubChem (CID 166702449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).