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

C24H23N5O2 — CID 118660591

IUPAC[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIInChI=1S/C24H23N5O2/c1-28-12-18(10-27-28)15-3-5-16(6-4-15)22-11-26-23(25)20-8-7-17(9-21(20)22)24(30)29-13-19(14-29)31-2/h3-12,19H,13-14H2,1-2H3,(H2,25,26)
InChIKeyVYWUTAQQVFMHBW-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.36
Rot. Bonds4

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

[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 118660591) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID118660591
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2ccc3c(N)ncc(-c4ccc(-c5cnn(C)c5)cc4)c3c2)C1
InChIInChI=1S/C24H23N5O2/c1-28-12-18(10-27-28)15-3-5-16(6-4-15)22-11-26-23(25)20-8-7-17(9-21(20)22)24(30)29-13-19(14-29)31-2/h3-12,19H,13-14H2,1-2H3,(H2,25,26)
InChIKeyVYWUTAQQVFMHBW-UHFFFAOYSA-N
XLogP3.36
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.36
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-methoxyazetidin-1-yl)methanone?
The IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone (CID 118660591) is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone is COC1CN(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-methoxyazetidin-1-yl)methanone?
The InChIKey is VYWUTAQQVFMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-28-12-18(10-27-28)15-3-5-16(6-4-15)22-11-26-23(25)20-8-7-17(9-21(20)22)24(30)29-13-19(14-29)31-2/h3-12,19H,13-14H2,1-2H3,(H2,25,26).
What are the key properties of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone?
[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 413.48 g/mol, XLogP of 3.36, 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-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 118660591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).