bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine

C30H34N2O11 — CID 6445685

IUPACbis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine
SMILESCN1CCN(CC2COC3(O2)c2ccccc2COc2ccccc23)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.2C4H4O4/c1-23-10-12-24(13-11-23)14-18-16-26-22(27-18)19-7-3-2-6-17(19)15-25-21-9-5-4-8-20(21)22;2*5-3(6)1-2-4(7)8/h2-9,18H,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOIWMXOXKUZXIQW-LVEZLNDCSA-N
MW598.61 g/mol
LogP1.87
Rot. Bonds6

About bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine

bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine (PubChem CID 6445685) has the molecular formula C30H34N2O11 and a molecular weight of 598.61 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine
PubChem CID6445685
Molecular FormulaC30H34N2O11
Molecular Weight598.61 g/mol
Exact Mass598.22
IUPAC Namebis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine
SMILESCN1CCN(CC2COC3(O2)c2ccccc2COc2ccccc23)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2O3.2C4H4O4/c1-23-10-12-24(13-11-23)14-18-16-26-22(27-18)19-7-3-2-6-17(19)15-25-21-9-5-4-8-20(21)22;2*5-3(6)1-2-4(7)8/h2-9,18H,10-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyOIWMXOXKUZXIQW-LVEZLNDCSA-N
XLogP1.87
TPSA183.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.61
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine (CID 6445685) is bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine is CN1CCN(CC2COC3(O2)c2ccccc2COc2ccccc23)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-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine?
The InChIKey is OIWMXOXKUZXIQW-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H26N2O3.2C4H4O4/c1-23-10-12-24(13-11-23)14-18-16-26-22(27-18)19-7-3-2-6-17(19)15-25-21-9-5-4-8-20(21)22;2*5-3(6)1-2-4(7)8/h2-9,18H,10-16H2,1H3;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-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine?
bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine has a molecular weight of 598.61 g/mol, XLogP of 1.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-methyl-4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazine is sourced from PubChem (CID 6445685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).