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

C25H25N3O3 — CID 122186042

IUPAC3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@@H]2C3)c1
InChIInChI=1S/C25H25N3O3/c26-13-17-4-3-5-18(10-17)16-31-22-9-8-19-12-23-25(30)27(21-6-1-2-7-21)15-24(29)28(23)14-20(19)11-22/h3-5,8-11,21,23H,1-2,6-7,12,14-16H2/t23-/m0/s1
InChIKeyLOQATESFIBNWEK-QHCPKHFHSA-N
MW415.49 g/mol
LogP3.18
Rot. Bonds4

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

3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile (PubChem CID 122186042) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile
PubChem CID122186042
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile
SMILESN#Cc1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@@H]2C3)c1
InChIInChI=1S/C25H25N3O3/c26-13-17-4-3-5-18(10-17)16-31-22-9-8-19-12-23-25(30)27(21-6-1-2-7-21)15-24(29)28(23)14-20(19)11-22/h3-5,8-11,21,23H,1-2,6-7,12,14-16H2/t23-/m0/s1
InChIKeyLOQATESFIBNWEK-QHCPKHFHSA-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

Analyze 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(11aR)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]methoxy]benzonitrile
CID 122186069
2-cyclopentyl-5-[(3-phenylphenyl)methoxy]-3H-isoindol-1-one
CID 53390601
3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 66738468
N-[3-[(3-cyanophenyl)methoxy]phenyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46465259
tert-butyl N-[7-[(3-cyanophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 59496742
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 55689140
3-[(3-aminophenoxy)methyl]benzonitrile
CID 16795875
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[[4-[(3R)-1-(oxan-4-yl)-2-oxopiperidin-3-yl]piperazin-1-yl]methyl]benzonitrile
CID 97344069
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
N-[3-[[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl)phenoxy]methyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10299372

Frequently Asked Questions

What is the IUPAC name of 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile (CID 122186042) is 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile is N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCCC4)C(=O)[C@@H]2C3)c1.
What is the InChIKey of 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
The InChIKey is LOQATESFIBNWEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-13-17-4-3-5-18(10-17)16-31-22-9-8-19-12-23-25(30)27(21-6-1-2-7-21)15-24(29)28(23)14-20(19)11-22/h3-5,8-11,21,23H,1-2,6-7,12,14-16H2/t23-/m0/s1.
What are the key properties of 3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile?
3-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]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-[[(11aS)-2-cyclopentyl-1,4-dioxo-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinolin-8-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 122186042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).