4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile

C25H26N4O2 — CID 91905956

IUPAC4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C25H26N4O2/c26-13-18-5-7-19(8-6-18)14-28-16-22-23(17-28)25(31)29(24(22)30)12-11-27-10-9-20-3-1-2-4-21(20)15-27/h1-8,22-23H,9-12,14-17H2/t22-,23+
InChIKeyXGSGRZDRLFXZPU-ZRZAMGCNSA-N
MW414.51 g/mol
LogP2.03
Rot. Bonds5

About 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile

4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile (PubChem CID 91905956) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
PubChem CID91905956
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1
InChIInChI=1S/C25H26N4O2/c26-13-18-5-7-19(8-6-18)14-28-16-22-23(17-28)25(31)29(24(22)30)12-11-27-10-9-20-3-1-2-4-21(20)15-27/h1-8,22-23H,9-12,14-17H2/t22-,23+
InChIKeyXGSGRZDRLFXZPU-ZRZAMGCNSA-N
XLogP2.03
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile (CID 91905956) is 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile is N#Cc1ccc(CN2C[C@@H]3C(=O)N(CCN4CCc5ccccc5C4)C(=O)[C@@H]3C2)cc1.
What is the InChIKey of 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
The InChIKey is XGSGRZDRLFXZPU-ZRZAMGCNSA-N. The full InChI is InChI=1S/C25H26N4O2/c26-13-18-5-7-19(8-6-18)14-28-16-22-23(17-28)25(31)29(24(22)30)12-11-27-10-9-20-3-1-2-4-21(20)15-27/h1-8,22-23H,9-12,14-17H2/t22-,23+.
What are the key properties of 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile?
4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile has a molecular weight of 414.51 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile is sourced from PubChem (CID 91905956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).