(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

C26H30N2O4 — CID 6447325

IUPAC(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILESCN1C2CCC1CC(C1c3ccccc3CCc3ncccc31)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2.C4H4O4/c1-24-17-9-10-18(24)14-16(13-17)22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21;5-3(6)1-2-4(7)8/h2-7,12,16-18,22H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHBQXUANVBUHNHH-WLHGVMLRSA-N
MW434.54 g/mol
LogP3.90
Rot. Bonds3

About (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene

(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene (PubChem CID 6447325) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
PubChem CID6447325
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
SMILESCN1C2CCC1CC(C1c3ccccc3CCc3ncccc31)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H26N2.C4H4O4/c1-24-17-9-10-18(24)14-16(13-17)22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21;5-3(6)1-2-4(7)8/h2-7,12,16-18,22H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHBQXUANVBUHNHH-WLHGVMLRSA-N
XLogP3.90
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The IUPAC name of (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene (CID 6447325) is (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The canonical SMILES for (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene is CN1C2CCC1CC(C1c3ccccc3CCc3ncccc31)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
The InChIKey is HBQXUANVBUHNHH-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H26N2.C4H4O4/c1-24-17-9-10-18(24)14-16(13-17)22-19-6-3-2-5-15(19)8-11-21-20(22)7-4-12-23-21;5-3(6)1-2-4(7)8/h2-7,12,16-18,22H,8-11,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene?
(E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene has a molecular weight of 434.54 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene is sourced from PubChem (CID 6447325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).