[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone

C25H25N5O2 — CID 118660576

IUPAC[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone
SMILESCOC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIInChI=1S/C25H25N5O2/c1-25(32-3)14-30(15-25)24(31)18-8-9-20-21(10-18)22(12-27-23(20)26)17-6-4-16(5-7-17)19-11-28-29(2)13-19/h4-13H,14-15H2,1-3H3,(H2,26,27)
InChIKeyRMOAHCIFLAJLMD-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.75
Rot. Bonds4

About [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone

[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone (PubChem CID 118660576) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone
PubChem CID118660576
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone
SMILESCOC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIInChI=1S/C25H25N5O2/c1-25(32-3)14-30(15-25)24(31)18-8-9-20-21(10-18)22(12-27-23(20)26)17-6-4-16(5-7-17)19-11-28-29(2)13-19/h4-13H,14-15H2,1-3H3,(H2,26,27)
InChIKeyRMOAHCIFLAJLMD-UHFFFAOYSA-N
XLogP3.75
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone?
The IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone (CID 118660576) is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone?
The canonical SMILES for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone is COC1(C)CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1.
What is the InChIKey of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone?
The InChIKey is RMOAHCIFLAJLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-25(32-3)14-30(15-25)24(31)18-8-9-20-21(10-18)22(12-27-23(20)26)17-6-4-16(5-7-17)19-11-28-29(2)13-19/h4-13H,14-15H2,1-3H3,(H2,26,27).
What are the key properties of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone?
[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone has a molecular weight of 427.51 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxy-3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 118660576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).