2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide

C20H28N4O3 — CID 51336490

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
SMILESCC(C)CC(C(=O)N(C)Cc1cnn(C)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H28N4O3/c1-13(2)9-17(20(27)22(3)11-14-10-21-23(4)12-14)24-18(25)15-7-5-6-8-16(15)19(24)26/h5-6,10,12-13,15-17H,7-9,11H2,1-4H3
InChIKeyGTNHWHLLJKXUEF-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.74
Rot. Bonds6

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide (PubChem CID 51336490) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
PubChem CID51336490
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide
SMILESCC(C)CC(C(=O)N(C)Cc1cnn(C)c1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H28N4O3/c1-13(2)9-17(20(27)22(3)11-14-10-21-23(4)12-14)24-18(25)15-7-5-6-8-16(15)19(24)26/h5-6,10,12-13,15-17H,7-9,11H2,1-4H3
InChIKeyGTNHWHLLJKXUEF-UHFFFAOYSA-N
XLogP1.74
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide (CID 51336490) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide is CC(C)CC(C(=O)N(C)Cc1cnn(C)c1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide?
The InChIKey is GTNHWHLLJKXUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-13(2)9-17(20(27)22(3)11-14-10-21-23(4)12-14)24-18(25)15-7-5-6-8-16(15)19(24)26/h5-6,10,12-13,15-17H,7-9,11H2,1-4H3.
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide has a molecular weight of 372.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide is sourced from PubChem (CID 51336490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).