(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C16H25N3O3 — CID 13304502

IUPAC(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1CCN(CC(O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C16H25N3O3/c1-17-6-8-18(9-7-17)10-12(20)11-19-15(21)13-4-2-3-5-14(13)16(19)22/h2-3,12-14,20H,4-11H2,1H3/t12?,13-,14+
InChIKeyQKRULIRSCXKTSX-AGUYFDCRSA-N
MW307.39 g/mol
LogP-0.45
Rot. Bonds4

About (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 13304502) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID13304502
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN1CCN(CC(O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C16H25N3O3/c1-17-6-8-18(9-7-17)10-12(20)11-19-15(21)13-4-2-3-5-14(13)16(19)22/h2-3,12-14,20H,4-11H2,1H3/t12?,13-,14+
InChIKeyQKRULIRSCXKTSX-AGUYFDCRSA-N
XLogP-0.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,6,-tetrahydro-N-(2-hydroxyethyl)phthalimide
CID 85851
4-Cyclohexene-1,2-dicarboximide, N-(3-morpholinopropyl)-, (Z)-
CID 3056664
4-Cyclohexene-1,2-dicarboximide, N-(3-(4-methyl-1-piperazinyl)propyl)-, (Z)-
CID 3056763
2-(2-Piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43608
2-(2-Morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43612
(3Ar,7as)-2-(2-hydroxyethyl)-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
CID 246287
2-[3-(4-Methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 312044
2-(2-ethyl-1-hydroxybutyl)-6-methyl-1-piperidin-1-yl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
CID 6609781
4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304416
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 13304577
(6S,7R)-4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22828293
2-(2-Hydroxypropyl)-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
CID 251284

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 13304502) is (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN1CCN(CC(O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QKRULIRSCXKTSX-AGUYFDCRSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-17-6-8-18(9-7-17)10-12(20)11-19-15(21)13-4-2-3-5-14(13)16(19)22/h2-3,12-14,20H,4-11H2,1H3/t12?,13-,14+.
What are the key properties of (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 13304502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).