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

C24H32N2O8 — CID 6446174

IUPACbis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1cc2c(cc1CN1CCNCC1)CCCCC2
InChIInChI=1S/C16H24N2.2C4H4O4/c1-2-4-15-7-6-14(12-16(15)5-3-1)13-18-10-8-17-9-11-18;2*5-3(6)1-2-4(7)8/h6-7,12,17H,1-5,8-11,13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWPUSLQFRKIDAAU-LVEZLNDCSA-N
MW476.53 g/mol
LogP1.78
Rot. Bonds6

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

bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (PubChem CID 6446174) has the molecular formula C24H32N2O8 and a molecular weight of 476.53 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
PubChem CID6446174
Molecular FormulaC24H32N2O8
Molecular Weight476.53 g/mol
Exact Mass476.22
IUPAC Namebis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1cc2c(cc1CN1CCNCC1)CCCCC2
InChIInChI=1S/C16H24N2.2C4H4O4/c1-2-4-15-7-6-14(12-16(15)5-3-1)13-18-10-8-17-9-11-18;2*5-3(6)1-2-4(7)8/h6-7,12,17H,1-5,8-11,13H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyWPUSLQFRKIDAAU-LVEZLNDCSA-N
XLogP1.78
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 51.78
H-Bond Donors ≤ 55
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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (CID 6446174) is bis((E)-but-2-enedioic acid);1-(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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1cc2c(cc1CN1CCNCC1)CCCCC2.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The InChIKey is WPUSLQFRKIDAAU-LVEZLNDCSA-N. The full InChI is InChI=1S/C16H24N2.2C4H4O4/c1-2-4-15-7-6-14(12-16(15)5-3-1)13-18-10-8-17-9-11-18;2*5-3(6)1-2-4(7)8/h6-7,12,17H,1-5,8-11,13H2;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-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine has a molecular weight of 476.53 g/mol, XLogP of 1.78, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is sourced from PubChem (CID 6446174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).