2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H28N2O4 — CID 78802541

IUPAC2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCC(O)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H28N2O4/c1-12(2)11-16(19(25)20-9-7-13(22)8-10-20)21-17(23)14-5-3-4-6-15(14)18(21)24/h3-4,12-16,22H,5-11H2,1-2H3
InChIKeyULXLSFNPVNLRET-UHFFFAOYSA-N
MW348.44 g/mol
LogP1.34
Rot. Bonds4

About 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 78802541) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID78802541
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CCC(O)CC1)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H28N2O4/c1-12(2)11-16(19(25)20-9-7-13(22)8-10-20)21-17(23)14-5-3-4-6-15(14)18(21)24/h3-4,12-16,22H,5-11H2,1-2H3
InChIKeyULXLSFNPVNLRET-UHFFFAOYSA-N
XLogP1.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.34
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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Related Compounds

(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
(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,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
(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-(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
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
1-[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 129420019

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 78802541) is 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)CC(C(=O)N1CCC(O)CC1)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ULXLSFNPVNLRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-12(2)11-16(19(25)20-9-7-13(22)8-10-20)21-17(23)14-5-3-4-6-15(14)18(21)24/h3-4,12-16,22H,5-11H2,1-2H3.
What are the key properties of 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 348.44 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxypiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 78802541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).