(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone

C25H25N5O3 — CID 73386873

IUPAC(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3ccn(C)n3)cccc2cn1
InChIInChI=1S/C25H25N5O3/c1-29-10-9-21(28-29)19-6-4-5-17-13-26-24(12-20(17)19)27-22-8-7-16(11-23(22)33-3)25(31)30-14-18(15-30)32-2/h4-13,18H,14-15H2,1-3H3,(H,26,27)
InChIKeyMDGZHKQHZCXJPC-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.86
Rot. Bonds6

About (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone

(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone (PubChem CID 73386873) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone
PubChem CID73386873
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Name(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone
SMILESCOc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3ccn(C)n3)cccc2cn1
InChIInChI=1S/C25H25N5O3/c1-29-10-9-21(28-29)19-6-4-5-17-13-26-24(12-20(17)19)27-22-8-7-16(11-23(22)33-3)25(31)30-14-18(15-30)32-2/h4-13,18H,14-15H2,1-3H3,(H,26,27)
InChIKeyMDGZHKQHZCXJPC-UHFFFAOYSA-N
XLogP3.86
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone (CID 73386873) is (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone is COc1cc(C(=O)N2CC(OC)C2)ccc1Nc1cc2c(-c3ccn(C)n3)cccc2cn1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone?
The InChIKey is MDGZHKQHZCXJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-29-10-9-21(28-29)19-6-4-5-17-13-26-24(12-20(17)19)27-22-8-7-16(11-23(22)33-3)25(31)30-14-18(15-30)32-2/h4-13,18H,14-15H2,1-3H3,(H,26,27).
What are the key properties of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone?
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone has a molecular weight of 443.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[5-(1-methylpyrazol-3-yl)isoquinolin-3-yl]amino]phenyl]methanone is sourced from PubChem (CID 73386873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).