bis((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] (E)-non-2-enoate

C37H48N4O12 — CID 6448271

IUPACbis((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] (E)-non-2-enoate
SMILESCCCCCC/C=C/C(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H40N4O4.2C4H4O4/c1-2-3-4-5-6-7-15-27(34)37-23(22-33-28(35)24-12-8-9-13-25(24)29(33)36)21-31-17-19-32(20-18-31)26-14-10-11-16-30-26;2*5-3(6)1-2-4(7)8/h7-11,14-16,23-25H,2-6,12-13,17-22H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b15-7+;2*2-1+
InChIKeyMMOYJCBKCMIWON-FCJNWOMKSA-N
MW740.81 g/mol
LogP3.02
Rot. Bonds16

About bis((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] (E)-non-2-enoate

bis((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] (E)-non-2-enoate (PubChem CID 6448271) has the molecular formula C37H48N4O12 and a molecular weight of 740.81 g/mol. Its IUPAC name is bis((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] (E)-non-2-enoate.

Molecular Properties

Compound Namebis((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] (E)-non-2-enoate
PubChem CID6448271
Molecular FormulaC37H48N4O12
Molecular Weight740.81 g/mol
Exact Mass740.33
IUPAC Namebis((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] (E)-non-2-enoate
SMILESCCCCCC/C=C/C(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C29H40N4O4.2C4H4O4/c1-2-3-4-5-6-7-15-27(34)37-23(22-33-28(35)24-12-8-9-13-25(24)29(33)36)21-31-17-19-32(20-18-31)26-14-10-11-16-30-26;2*5-3(6)1-2-4(7)8/h7-11,14-16,23-25H,2-6,12-13,17-22H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b15-7+;2*2-1+
InChIKeyMMOYJCBKCMIWON-FCJNWOMKSA-N
XLogP3.02
TPSA232.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.81
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 bis((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] (E)-non-2-enoate?
The IUPAC name of bis((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] (E)-non-2-enoate (CID 6448271) is bis((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] (E)-non-2-enoate.
What is the SMILES notation for bis((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] (E)-non-2-enoate?
The canonical SMILES for bis((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] (E)-non-2-enoate is CCCCCC/C=C/C(=O)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2CC=CCC2C1=O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((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] (E)-non-2-enoate?
The InChIKey is MMOYJCBKCMIWON-FCJNWOMKSA-N. The full InChI is InChI=1S/C29H40N4O4.2C4H4O4/c1-2-3-4-5-6-7-15-27(34)37-23(22-33-28(35)24-12-8-9-13-25(24)29(33)36)21-31-17-19-32(20-18-31)26-14-10-11-16-30-26;2*5-3(6)1-2-4(7)8/h7-11,14-16,23-25H,2-6,12-13,17-22H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b15-7+;2*2-1+.
What are the key properties of bis((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] (E)-non-2-enoate?
bis((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] (E)-non-2-enoate has a molecular weight of 740.81 g/mol, XLogP of 3.02, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((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] (E)-non-2-enoate is sourced from PubChem (CID 6448271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).