3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide

C26H30N2O3S — CID 24553076

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NC(c1ccc2c(c1)CCCC2)c1cccs1
InChIInChI=1S/C26H30N2O3S/c29-23(13-14-28-25(30)20-8-3-4-9-21(20)26(28)31)27-24(22-10-5-15-32-22)19-12-11-17-6-1-2-7-18(17)16-19/h5,10-12,15-16,20-21,24H,1-4,6-9,13-14H2,(H,27,29)
InChIKeyJIWGWTMRWAXXGJ-UHFFFAOYSA-N
MW450.60 g/mol
LogP4.40
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide (PubChem CID 24553076) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
PubChem CID24553076
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)NC(c1ccc2c(c1)CCCC2)c1cccs1
InChIInChI=1S/C26H30N2O3S/c29-23(13-14-28-25(30)20-8-3-4-9-21(20)26(28)31)27-24(22-10-5-15-32-22)19-12-11-17-6-1-2-7-18(17)16-19/h5,10-12,15-16,20-21,24H,1-4,6-9,13-14H2,(H,27,29)
InChIKeyJIWGWTMRWAXXGJ-UHFFFAOYSA-N
XLogP4.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide with MolForge

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 55453255
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 30906519
3-(3,5-dimethylpyrazol-1-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 55501382
N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]cyclopropanecarboxamide
CID 24553065
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 31710027
(3R)-3-acetamido-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 51929437
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 31981402
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide
CID 60586091
2-(2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 24553080
[(1S)-2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 11928742
ethyl 4-[[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]carbamoyl]piperidine-1-carboxylate
CID 24553056
2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-[(S)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]acetamide
CID 31710433

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide (CID 24553076) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide is O=C(CCN1C(=O)C2CCCCC2C1=O)NC(c1ccc2c(c1)CCCC2)c1cccs1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide?
The InChIKey is JIWGWTMRWAXXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c29-23(13-14-28-25(30)20-8-3-4-9-21(20)26(28)31)27-24(22-10-5-15-32-22)19-12-11-17-6-1-2-7-18(17)16-19/h5,10-12,15-16,20-21,24H,1-4,6-9,13-14H2,(H,27,29).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide has a molecular weight of 450.60 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 24553076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).