[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone

C27H28N4O3 — CID 118660876

IUPAC[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(CC(C)(C)O)c5)cc4)c3c2)C1
InChIInChI=1S/C27H28N4O3/c1-27(2,33)17-31-14-22(12-29-31)18-4-6-19(7-5-18)25-13-28-11-21-9-8-20(10-24(21)25)26(32)30-15-23(16-30)34-3/h4-14,23,33H,15-17H2,1-3H3
InChIKeyAGPMBFCDAWEFQO-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.01
Rot. Bonds6

About [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone

[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 118660876) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID118660876
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(CC(C)(C)O)c5)cc4)c3c2)C1
InChIInChI=1S/C27H28N4O3/c1-27(2,33)17-31-14-22(12-29-31)18-4-6-19(7-5-18)25-13-28-11-21-9-8-20(10-24(21)25)26(32)30-15-23(16-30)34-3/h4-14,23,33H,15-17H2,1-3H3
InChIKeyAGPMBFCDAWEFQO-UHFFFAOYSA-N
XLogP4.01
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone (CID 118660876) is [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(C(=O)c2ccc3cncc(-c4ccc(-c5cnn(CC(C)(C)O)c5)cc4)c3c2)C1.
What is the InChIKey of [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is AGPMBFCDAWEFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-27(2,33)17-31-14-22(12-29-31)18-4-6-19(7-5-18)25-13-28-11-21-9-8-20(10-24(21)25)26(32)30-15-23(16-30)34-3/h4-14,23,33H,15-17H2,1-3H3.
What are the key properties of [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone?
[4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 456.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 118660876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).