(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide

C17H26N2O4 — CID 97191728

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
SMILESCC(C)C[C@@H](C(=O)N(C)CCO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H26N2O4/c1-11(2)10-14(17(23)18(3)8-9-20)19-15(21)12-6-4-5-7-13(12)16(19)22/h4-5,11-14,20H,6-10H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyWLMIRBFKDZDSED-MJBXVCDLSA-N
MW322.41 g/mol
LogP0.80
Rot. Bonds6

About (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide (PubChem CID 97191728) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
PubChem CID97191728
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide
SMILESCC(C)C[C@@H](C(=O)N(C)CCO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H26N2O4/c1-11(2)10-14(17(23)18(3)8-9-20)19-15(21)12-6-4-5-7-13(12)16(19)22/h4-5,11-14,20H,6-10H2,1-3H3/t12-,13+,14-/m0/s1
InChIKeyWLMIRBFKDZDSED-MJBXVCDLSA-N
XLogP0.80
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide (CID 97191728) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide is CC(C)C[C@@H](C(=O)N(C)CCO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide?
The InChIKey is WLMIRBFKDZDSED-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-11(2)10-14(17(23)18(3)8-9-20)19-15(21)12-6-4-5-7-13(12)16(19)22/h4-5,11-14,20H,6-10H2,1-3H3/t12-,13+,14-/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide has a molecular weight of 322.41 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyethyl)-N,4-dimethylpentanamide is sourced from PubChem (CID 97191728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).