3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide

C17H27N3O4 — CID 9098126

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCCN1CCOCC1
InChIInChI=1S/C17H27N3O4/c21-15(18-6-8-19-9-11-24-12-10-19)5-7-20-16(22)13-3-1-2-4-14(13)17(20)23/h13-14H,1-12H2,(H,18,21)/t13-,14-/m1/s1
InChIKeyVQHITWWLBQUJQG-ZIAGYGMSSA-N
MW337.42 g/mol
LogP0.00
Rot. Bonds6

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 9098126) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID9098126
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCCN1CCOCC1
InChIInChI=1S/C17H27N3O4/c21-15(18-6-8-19-9-11-24-12-10-19)5-7-20-16(22)13-3-1-2-4-14(13)17(20)23/h13-14H,1-12H2,(H,18,21)/t13-,14-/m1/s1
InChIKeyVQHITWWLBQUJQG-ZIAGYGMSSA-N
XLogP0.00
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 46632562
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 2682905
N-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]cyclopentanecarboxamide
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N'-cycloheptyl-N-(2-morpholin-4-ylethyl)propanediamide
CID 108944023
4-(2-morpholin-4-ylethylamino)-4-oxobutanoyl chloride
CID 39256191
4-chloro-N-[2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]ethyl]benzamide
CID 55545972
3-(4-benzylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016578
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CID 46461564
2-(1,3-dioxoisoindol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4629546
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201661

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 9098126) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCCN1CCOCC1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is VQHITWWLBQUJQG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H27N3O4/c21-15(18-6-8-19-9-11-24-12-10-19)5-7-20-16(22)13-3-1-2-4-14(13)17(20)23/h13-14H,1-12H2,(H,18,21)/t13-,14-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 337.42 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 9098126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).