2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone

C29H37N5O2 — CID 147041908

IUPAC2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C29H37N5O2/c1-32-28(18-33-9-3-2-4-10-33)27(17-31-32)22-5-6-23-16-30-25(14-24(23)13-22)15-29(35)21-7-11-34(12-8-21)26-19-36-20-26/h5-6,13-14,16-17,21,26H,2-4,7-12,15,18-20H2,1H3
InChIKeyAZPOBXXKILXIEH-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.84
Rot. Bonds7

About 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone (PubChem CID 147041908) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
PubChem CID147041908
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)c1CN1CCCCC1
InChIInChI=1S/C29H37N5O2/c1-32-28(18-33-9-3-2-4-10-33)27(17-31-32)22-5-6-23-16-30-25(14-24(23)13-22)15-29(35)21-7-11-34(12-8-21)26-19-36-20-26/h5-6,13-14,16-17,21,26H,2-4,7-12,15,18-20H2,1H3
InChIKeyAZPOBXXKILXIEH-UHFFFAOYSA-N
XLogP3.84
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-Methoxyazetidin-1-yl)(8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)methanone
CID 118660837
[8-[4-(1-Methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 118660850
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(oxetan-3-yl)piperidine-4-carboxamide
CID 132055870
2-[6-(1-Methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
CID 146724024
1-[4-Fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 146725097
2-[7-Fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(2-methylpropyl)piperidin-4-yl]ethanone
CID 146751669
1-[3-Fluoro-1-(2-methoxyethyl)azetidin-3-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146758995
2-[8-Fluoro-6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]ethanone
CID 146759666
1-[4-Fluoro-1-[(3-methyloxetan-3-yl)methyl]piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 146774765
1-[4-(2-Fluoroethyl)piperazin-1-yl]-3-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]propan-2-one
CID 146854762
2-[6-(1-Methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]azetidin-3-yl]ethanone
CID 146906478
1-(4,4-difluorocyclohexyl)-2-[6-[5-(2-fluoroethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]isoquinolin-3-yl]ethanone
CID 147005207

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone (CID 147041908) is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)c1CN1CCCCC1.
What is the InChIKey of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
The InChIKey is AZPOBXXKILXIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-32-28(18-33-9-3-2-4-10-33)27(17-31-32)22-5-6-23-16-30-25(14-24(23)13-22)15-29(35)21-7-11-34(12-8-21)26-19-36-20-26/h5-6,13-14,16-17,21,26H,2-4,7-12,15,18-20H2,1H3.
What are the key properties of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone has a molecular weight of 487.65 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 147041908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).