(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H30N2O3 — CID 124729210

IUPAC(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC[C@H](C)C1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H30N2O3/c1-13(2)11-17(20(25)21-10-6-7-14(3)12-21)22-18(23)15-8-4-5-9-16(15)19(22)24/h4-5,13-17H,6-12H2,1-3H3/t14-,15+,16+,17+/m0/s1
InChIKeyFXXCISPQUQPZQI-YLFCFFPRSA-N
MW346.47 g/mol
LogP2.61
Rot. Bonds4

About (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124729210) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID124729210
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC[C@H](C)C1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H30N2O3/c1-13(2)11-17(20(25)21-10-6-7-14(3)12-21)22-18(23)15-8-4-5-9-16(15)19(22)24/h4-5,13-17H,6-12H2,1-3H3/t14-,15+,16+,17+/m0/s1
InChIKeyFXXCISPQUQPZQI-YLFCFFPRSA-N
XLogP2.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98244508
(3aR,7aS)-2-[(2R)-4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98511878
2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
2-[4-methyl-1-oxo-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 55441933
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclopentyl-4-methylpentanamide
CID 51547706
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 97311262
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pentanamide
CID 124821924
N-cyclobutyl-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 102554723
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-cyclobutyl-N,4-dimethylpentanamide
CID 99774587
2-[4-methyl-1-oxo-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46561977
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methyl-N-(3-methylbutan-2-yl)pentanamide
CID 51154017
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(cyclobutylmethyl)-4-methylpentanamide
CID 51649738

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 124729210) is (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C[C@H](C(=O)N1CCC[C@H](C)C1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FXXCISPQUQPZQI-YLFCFFPRSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-13(2)11-17(20(25)21-10-6-7-14(3)12-21)22-18(23)15-8-4-5-9-16(15)19(22)24/h4-5,13-17H,6-12H2,1-3H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 346.47 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2R)-4-methyl-1-[(3S)-3-methylpiperidin-1-yl]-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124729210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).