3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile

C25H25N3O3 — CID 122186069

IUPAC3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@H]2C3)c1
InChIInChI=1S/C25H25N3O3/c26-13-17-4-3-7-22(11-17)31-16-18-8-9-19-12-23-25(30)27(21-5-1-2-6-21)15-24(29)28(23)14-20(19)10-18/h3-4,7-11,21,23H,1-2,5-6,12,14-16H2/t23-/m1/s1
InChIKeyPDPYNTSBBACGJU-HSZRJFAPSA-N
MW415.49 g/mol
LogP3.18
Rot. Bonds4

About 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile

3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile (PubChem CID 122186069) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile
PubChem CID122186069
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile
SMILESN#Cc1cccc(OCc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@H]2C3)c1
InChIInChI=1S/C25H25N3O3/c26-13-17-4-3-7-22(11-17)31-16-18-8-9-19-12-23-25(30)27(21-5-1-2-6-21)15-24(29)28(23)14-20(19)10-18/h3-4,7-11,21,23H,1-2,5-6,12,14-16H2/t23-/m1/s1
InChIKeyPDPYNTSBBACGJU-HSZRJFAPSA-N
XLogP3.18
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile (CID 122186069) is 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile is N#Cc1cccc(OCc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@H]2C3)c1.
What is the InChIKey of 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile?
The InChIKey is PDPYNTSBBACGJU-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-13-17-4-3-7-22(11-17)31-16-18-8-9-19-12-23-25(30)27(21-5-1-2-6-21)15-24(29)28(23)14-20(19)10-18/h3-4,7-11,21,23H,1-2,5-6,12,14-16H2/t23-/m1/s1.
What are the key properties of 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile?
3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile has a molecular weight of 415.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile is sourced from PubChem (CID 122186069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).