2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide

C20H22N4O3 — CID 51659294

IUPAC2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1Cn1cccn1
InChIInChI=1S/C20H22N4O3/c25-18(13-24-19(26)15-7-2-3-8-16(15)20(24)27)22-17-9-4-1-6-14(17)12-23-11-5-10-21-23/h1,4-6,9-11,15-16H,2-3,7-8,12-13H2,(H,22,25)/t15-,16-/m1/s1
InChIKeyAEMRVEJQZHQKIO-HZPDHXFCSA-N
MW366.42 g/mol
LogP2.05
Rot. Bonds5

About 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide

2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide (PubChem CID 51659294) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
PubChem CID51659294
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1Cn1cccn1
InChIInChI=1S/C20H22N4O3/c25-18(13-24-19(26)15-7-2-3-8-16(15)20(24)27)22-17-9-4-1-6-14(17)12-23-11-5-10-21-23/h1,4-6,9-11,15-16H,2-3,7-8,12-13H2,(H,22,25)/t15-,16-/m1/s1
InChIKeyAEMRVEJQZHQKIO-HZPDHXFCSA-N
XLogP2.05
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 55643149
3-cyclohexyl-N-[2-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 46427586
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43068795
2-(1-aminocyclobutyl)-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79843343
4-(cyclohexylcarbamoylamino)-N-[2-(pyrazol-1-ylmethyl)phenyl]butanamide
CID 55934321
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-5-ylacetamide
CID 92863277
N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide
CID 94820253

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide?
The IUPAC name of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide (CID 51659294) is 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide is O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccccc1Cn1cccn1.
What is the InChIKey of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide?
The InChIKey is AEMRVEJQZHQKIO-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-18(13-24-19(26)15-7-2-3-8-16(15)20(24)27)22-17-9-4-1-6-14(17)12-23-11-5-10-21-23/h1,4-6,9-11,15-16H,2-3,7-8,12-13H2,(H,22,25)/t15-,16-/m1/s1.
What are the key properties of 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide?
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(pyrazol-1-ylmethyl)phenyl]acetamide is sourced from PubChem (CID 51659294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).