[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate

C20H31N3O4 — CID 13304577

IUPAC[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H31N3O4/c1-14(2)20(26)27-15(12-22-10-8-21(3)9-11-22)13-23-18(24)16-6-4-5-7-17(16)19(23)25/h4-5,14-17H,6-13H2,1-3H3/t15?,16-,17+
InChIKeyJLLMYJPDEFVHPP-ALOPSCKCSA-N
MW377.49 g/mol
LogP0.75
Rot. Bonds6

About [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate

[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate (PubChem CID 13304577) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
PubChem CID13304577
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
SMILESCC(C)C(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H31N3O4/c1-14(2)20(26)27-15(12-22-10-8-21(3)9-11-22)13-23-18(24)16-6-4-5-7-17(16)19(23)25/h4-5,14-17H,6-13H2,1-3H3/t15?,16-,17+
InChIKeyJLLMYJPDEFVHPP-ALOPSCKCSA-N
XLogP0.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Cyclohexene-1,2-dicarboximide, N-(3-morpholinopropyl)-, (Z)-
CID 3056664
tert-butyl (4aR,7aS)-4-(cyclohex-3-ene-1-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 126819146
2-(4-Methyl-1-(morpholin-4-yl)-1-oxopentan-2-yl]-3a,4,7,7a-tetrahydro-1H-isoindol-1,3(2H)-dione
CID 78777313
2-(2-Morpholin-4-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 43612
2-(2-Morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 15995615
(3aS,7aR)-2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304502
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 13304538
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate;bis((Z)-but-2-enedioic acid)
CID 13304578
1-(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl prop-2-enoate
CID 20668163
2-Piperazin-1-ylethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 143423578
1-(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propan-2-yl acetate
CID 251311
(3aR,7aR)-2-(2-morpholin-4-yl-2-oxoethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952277

Frequently Asked Questions

What is the IUPAC name of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The IUPAC name of [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) is [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate.
What is the SMILES notation for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The canonical SMILES for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate is CC(C)C(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
The InChIKey is JLLMYJPDEFVHPP-ALOPSCKCSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14(2)20(26)27-15(12-22-10-8-21(3)9-11-22)13-23-18(24)16-6-4-5-7-17(16)19(23)25/h4-5,14-17H,6-13H2,1-3H3/t15?,16-,17+.
What are the key properties of [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate?
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate has a molecular weight of 377.49 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate is sourced from PubChem (CID 13304577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).