[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)

C28H39N3O12 — CID 13304578

IUPAC[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)
SMILESCC(C)C(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H31N3O4.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-5,14-17H,6-13H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t15?,16-,17+;;
InChIKeyNTHBMOIOUQPHEK-IAMMBZCISA-N
MW609.63 g/mol
LogP0.18
Rot. Bonds10

About [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)

[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) (PubChem CID 13304578) has the molecular formula C28H39N3O12 and a molecular weight of 609.63 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;bis((Z)-but-2-enedioic acid).

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;bis((Z)-but-2-enedioic acid)
PubChem CID13304578
Molecular FormulaC28H39N3O12
Molecular Weight609.63 g/mol
Exact Mass609.25
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;bis((Z)-but-2-enedioic acid)
SMILESCC(C)C(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H31N3O4.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-5,14-17H,6-13H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t15?,16-,17+;;
InChIKeyNTHBMOIOUQPHEK-IAMMBZCISA-N
XLogP0.18
TPSA219.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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;bis((Z)-but-2-enedioic acid)?
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;bis((Z)-but-2-enedioic acid) (CID 13304578) is [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).
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;bis((Z)-but-2-enedioic acid)?
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;bis((Z)-but-2-enedioic acid) is CC(C)C(=O)OC(CN1CCN(C)CC1)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)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;bis((Z)-but-2-enedioic acid)?
The InChIKey is NTHBMOIOUQPHEK-IAMMBZCISA-N. The full InChI is InChI=1S/C20H31N3O4.2C4H4O4/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;2*5-3(6)1-2-4(7)8/h4-5,14-17H,6-13H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/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;bis((Z)-but-2-enedioic acid)?
[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) has a molecular weight of 609.63 g/mol, XLogP of 0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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;bis((Z)-but-2-enedioic acid) is sourced from PubChem (CID 13304578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).