(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H19ClN2O3 — CID 712391

IUPAC(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C14H19ClN2O3/c15-10-1-2-11-12(9-10)14(19)17(13(11)18)4-3-16-5-7-20-8-6-16/h1,11-12H,2-9H2/t11-,12+/m1/s1
InChIKeyZFVOIDZFVVBEQC-NEPJUHHUSA-N
MW298.77 g/mol
LogP0.84
Rot. Bonds3

About (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 712391) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID712391
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CCN1CCOCC1
InChIInChI=1S/C14H19ClN2O3/c15-10-1-2-11-12(9-10)14(19)17(13(11)18)4-3-16-5-7-20-8-6-16/h1,11-12H,2-9H2/t11-,12+/m1/s1
InChIKeyZFVOIDZFVVBEQC-NEPJUHHUSA-N
XLogP0.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 90485172
5-chloro-2-(2-morpholin-4-ium-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5044010
5-chloro-2-(morpholin-4-ium-4-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4100090
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507
(3aR,7aS)-5-chloro-2-(4-hydroxybutyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7006324
(3aR,6aS)-5-(2-morpholin-4-ylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 46201661
(3aS,7aR)-2-[3-[4-[3-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]piperazin-1-yl]-3-oxopropyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98138120
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetic acid
CID 2861802
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376
(3aR,4S,7S,7aR)-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98542176

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 712391) is (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CCN1CCOCC1.
What is the InChIKey of (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZFVOIDZFVVBEQC-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c15-10-1-2-11-12(9-10)14(19)17(13(11)18)4-3-16-5-7-20-8-6-16/h1,11-12H,2-9H2/t11-,12+/m1/s1.
What are the key properties of (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 298.77 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-chloro-2-(2-morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 712391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).