(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C18H28N2O3 — CID 94337273

IUPAC(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC[C@@H]1CCCCN1C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H28N2O3/c1-2-13-7-5-6-11-19(13)16(21)10-12-20-17(22)14-8-3-4-9-15(14)18(20)23/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1
InChIKeyODEHAUOJHCJJHH-KFWWJZLASA-N
MW320.43 g/mol
LogP2.34
Rot. Bonds4

About (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 94337273) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID94337273
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC[C@@H]1CCCCN1C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C18H28N2O3/c1-2-13-7-5-6-11-19(13)16(21)10-12-20-17(22)14-8-3-4-9-15(14)18(20)23/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1
InChIKeyODEHAUOJHCJJHH-KFWWJZLASA-N
XLogP2.34
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[3-(azocan-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 78771091
1-(2-ethylpiperidin-1-yl)pentan-1-one
CID 3041221
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
1-(2-ethylpiperidin-1-yl)-4-methylpentan-1-one
CID 150449781
4-chloro-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 3613562
1-(2-ethylpiperidin-1-yl)pent-4-en-1-one
CID 137321053

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 94337273) is (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC[C@@H]1CCCCN1C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is ODEHAUOJHCJJHH-KFWWJZLASA-N. The full InChI is InChI=1S/C18H28N2O3/c1-2-13-7-5-6-11-19(13)16(21)10-12-20-17(22)14-8-3-4-9-15(14)18(20)23/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 320.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 94337273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).