(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone

C27H29N5O4 — CID 73389682

IUPAC(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
SMILESCOCCn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1
InChIInChI=1S/C27H29N5O4/c1-34-9-8-32-15-22(14-29-32)18-4-5-20-13-28-26(12-21(20)10-18)30-24-7-6-19(11-25(24)36-3)27(33)31-16-23(17-31)35-2/h4-7,10-15,23H,8-9,16-17H2,1-3H3,(H,28,30)
InChIKeyLWWBINHUPURNQH-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.97
Rot. Bonds9

About (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone

(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone (PubChem CID 73389682) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
PubChem CID73389682
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Name(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone
SMILESCOCCn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1
InChIInChI=1S/C27H29N5O4/c1-34-9-8-32-15-22(14-29-32)18-4-5-20-13-28-26(12-21(20)10-18)30-24-7-6-19(11-25(24)36-3)27(33)31-16-23(17-31)35-2/h4-7,10-15,23H,8-9,16-17H2,1-3H3,(H,28,30)
InChIKeyLWWBINHUPURNQH-UHFFFAOYSA-N
XLogP3.97
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone (CID 73389682) is (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone is COCCn1cc(-c2ccc3cnc(Nc4ccc(C(=O)N5CC(OC)C5)cc4OC)cc3c2)cn1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
The InChIKey is LWWBINHUPURNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-34-9-8-32-15-22(14-29-32)18-4-5-20-13-28-26(12-21(20)10-18)30-24-7-6-19(11-25(24)36-3)27(33)31-16-23(17-31)35-2/h4-7,10-15,23H,8-9,16-17H2,1-3H3,(H,28,30).
What are the key properties of (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone?
(3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone has a molecular weight of 487.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[3-methoxy-4-[[6-[1-(2-methoxyethyl)pyrazol-4-yl]isoquinolin-3-yl]amino]phenyl]methanone is sourced from PubChem (CID 73389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).