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

C25H34N2O8 — CID 6446166

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESCN1CCN(Cc2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2.2C4H4O4/c1-18-9-11-19(12-10-18)14-15-7-8-16-5-3-2-4-6-17(16)13-15;2*5-3(6)1-2-4(7)8/h7-8,13H,2-6,9-12,14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyNNQOHAYIKGKBJC-LVEZLNDCSA-N
MW490.55 g/mol
LogP2.13
Rot. Bonds6

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

bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (PubChem CID 6446166) has the molecular formula C25H34N2O8 and a molecular weight of 490.55 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
PubChem CID6446166
Molecular FormulaC25H34N2O8
Molecular Weight490.55 g/mol
Exact Mass490.23
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESCN1CCN(Cc2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26N2.2C4H4O4/c1-18-9-11-19(12-10-18)14-15-7-8-16-5-3-2-4-6-17(16)13-15;2*5-3(6)1-2-4(7)8/h7-8,13H,2-6,9-12,14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyNNQOHAYIKGKBJC-LVEZLNDCSA-N
XLogP2.13
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 52.13
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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (CID 6446166) is bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is CN1CCN(Cc2ccc3c(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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The InChIKey is NNQOHAYIKGKBJC-LVEZLNDCSA-N. The full InChI is InChI=1S/C17H26N2.2C4H4O4/c1-18-9-11-19(12-10-18)14-15-7-8-16-5-3-2-4-6-17(16)13-15;2*5-3(6)1-2-4(7)8/h7-8,13H,2-6,9-12,14H2,1H3;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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine has a molecular weight of 490.55 g/mol, XLogP of 2.13, 6 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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is sourced from PubChem (CID 6446166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).