(E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate

C30H33N5O8 — CID 6448273

IUPAC(E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O)c1cccnc1
InChIInChI=1S/C26H29N5O4.C4H4O4/c32-24-21-7-1-2-8-22(21)25(33)31(24)18-20(35-26(34)19-6-5-10-27-16-19)17-29-12-14-30(15-13-29)23-9-3-4-11-28-23;5-3(6)1-2-4(7)8/h1-6,9-11,16,20-22H,7-8,12-15,17-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKPLURYXMKBXNLY-WLHGVMLRSA-N
MW591.62 g/mol
LogP1.49
Rot. Bonds9

About (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate

(E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate (PubChem CID 6448273) has the molecular formula C30H33N5O8 and a molecular weight of 591.62 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate
PubChem CID6448273
Molecular FormulaC30H33N5O8
Molecular Weight591.62 g/mol
Exact Mass591.23
IUPAC Name(E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate
SMILESO=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O)c1cccnc1
InChIInChI=1S/C26H29N5O4.C4H4O4/c32-24-21-7-1-2-8-22(21)25(33)31(24)18-20(35-26(34)19-6-5-10-27-16-19)17-29-12-14-30(15-13-29)23-9-3-4-11-28-23;5-3(6)1-2-4(7)8/h1-6,9-11,16,20-22H,7-8,12-15,17-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKPLURYXMKBXNLY-WLHGVMLRSA-N
XLogP1.49
TPSA170.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.62
LogP ≤ 51.49
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate (CID 6448273) is (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate is O=C(O)/C=C/C(=O)O.O=C(OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O)c1cccnc1.
What is the InChIKey of (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate?
The InChIKey is KPLURYXMKBXNLY-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H29N5O4.C4H4O4/c32-24-21-7-1-2-8-22(21)25(33)31(24)18-20(35-26(34)19-6-5-10-27-16-19)17-29-12-14-30(15-13-29)23-9-3-4-11-28-23;5-3(6)1-2-4(7)8/h1-6,9-11,16,20-22H,7-8,12-15,17-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate?
(E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate has a molecular weight of 591.62 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate is sourced from PubChem (CID 6448273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).