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

C31H38N2O8 — CID 6446171

IUPAC1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CN2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1
InChIInChI=1S/C23H30N2.2C4H4O4/c1-3-7-20(8-4-1)18-24-13-15-25(16-14-24)19-21-11-12-22-9-5-2-6-10-23(22)17-21;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,11-12,17H,2,5-6,9-10,13-16,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyUJUWFFKFIXAKAW-LVEZLNDCSA-N
MW566.65 g/mol
LogP3.70
Rot. Bonds8

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

1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid) (PubChem CID 6446171) has the molecular formula C31H38N2O8 and a molecular weight of 566.65 g/mol. Its IUPAC name is 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)
PubChem CID6446171
Molecular FormulaC31H38N2O8
Molecular Weight566.65 g/mol
Exact Mass566.26
IUPAC Name1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CN2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1
InChIInChI=1S/C23H30N2.2C4H4O4/c1-3-7-20(8-4-1)18-24-13-15-25(16-14-24)19-21-11-12-22-9-5-2-6-10-23(22)17-21;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,11-12,17H,2,5-6,9-10,13-16,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyUJUWFFKFIXAKAW-LVEZLNDCSA-N
XLogP3.70
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 53.70
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 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid) (CID 6446171) is 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid) is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CN2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1.
What is the InChIKey of 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)?
The InChIKey is UJUWFFKFIXAKAW-LVEZLNDCSA-N. The full InChI is InChI=1S/C23H30N2.2C4H4O4/c1-3-7-20(8-4-1)18-24-13-15-25(16-14-24)19-21-11-12-22-9-5-2-6-10-23(22)17-21;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,11-12,17H,2,5-6,9-10,13-16,18-19H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid)?
1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid) has a molecular weight of 566.65 g/mol, XLogP of 3.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6446171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).