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

C17H24N2O3 — CID 98244508

IUPAC(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H24N2O3/c1-11(2)10-14(17(22)18-8-5-9-18)19-15(20)12-6-3-4-7-13(12)16(19)21/h3-4,11-14H,5-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeySCLCZJWHTQGXFI-HZSPNIEDSA-N
MW304.39 g/mol
LogP1.58
Rot. Bonds4

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

(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 98244508) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID98244508
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)C[C@H](C(=O)N1CCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C17H24N2O3/c1-11(2)10-14(17(22)18-8-5-9-18)19-15(20)12-6-3-4-7-13(12)16(19)21/h3-4,11-14H,5-10H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeySCLCZJWHTQGXFI-HZSPNIEDSA-N
XLogP1.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.58
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'}

Analyze (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 78802541
(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
(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
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
2-[1-[4-(4-fluorobenzoyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46570587
(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
2-[4-methyl-1-oxo-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 24515380
(3aS,7aS)-2-[(2R)-4-methyl-1-oxo-1-[(3S)-3-(triazol-1-ylmethyl)piperidin-1-yl]pentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98794285
2-[1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46654824
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-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43017395

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 98244508) is (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)C[C@H](C(=O)N1CCC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SCLCZJWHTQGXFI-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11(2)10-14(17(22)18-8-5-9-18)19-15(20)12-6-3-4-7-13(12)16(19)21/h3-4,11-14H,5-10H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 304.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[(2R)-1-(azetidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 98244508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).