bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine

C31H38N2O8 — CID 6445890

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine
SMILESCN1CCN(C(c2ccccc2)c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.2C4H4O4/c1-24-14-16-25(17-15-24)23(20-9-5-3-6-10-20)22-13-12-19-8-4-2-7-11-21(19)18-22;2*5-3(6)1-2-4(7)8/h3,5-6,9-10,12-13,18,23H,2,4,7-8,11,14-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPMKUKMJIAZQNEQ-LVEZLNDCSA-N
MW566.65 g/mol
LogP3.72
Rot. Bonds7

About bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine

bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine (PubChem CID 6445890) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine
PubChem CID6445890
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine
SMILESCN1CCN(C(c2ccccc2)c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.2C4H4O4/c1-24-14-16-25(17-15-24)23(20-9-5-3-6-10-20)22-13-12-19-8-4-2-7-11-21(19)18-22;2*5-3(6)1-2-4(7)8/h3,5-6,9-10,12-13,18,23H,2,4,7-8,11,14-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyPMKUKMJIAZQNEQ-LVEZLNDCSA-N
XLogP3.72
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine (CID 6445890) is bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine is CN1CCN(C(c2ccccc2)c2ccc3c(c2)CCCCC3)CC1.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-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine?
The InChIKey is PMKUKMJIAZQNEQ-LVEZLNDCSA-N. The full InChI is InChI=1S/C23H30N2.2C4H4O4/c1-24-14-16-25(17-15-24)23(20-9-5-3-6-10-20)22-13-12-19-8-4-2-7-11-21(19)18-22;2*5-3(6)1-2-4(7)8/h3,5-6,9-10,12-13,18,23H,2,4,7-8,11,14-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine has a molecular weight of 566.65 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-methyl-4-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methyl]piperazine is sourced from PubChem (CID 6445890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).