(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine

C25H29NO5 — CID 6537413

IUPAC(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
SMILESCN1CCC(OC2c3ccccc3CCc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25NO.C4H4O4/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;5-3(6)1-2-4(7)8/h2-9,18,21H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQIFFMXMEBPAKMS-WLHGVMLRSA-N
MW423.51 g/mol
LogP3.70
Rot. Bonds4

About (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine

(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine (PubChem CID 6537413) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
PubChem CID6537413
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
SMILESCN1CCC(OC2c3ccccc3CCc3ccccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25NO.C4H4O4/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;5-3(6)1-2-4(7)8/h2-9,18,21H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQIFFMXMEBPAKMS-WLHGVMLRSA-N
XLogP3.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.70
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;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine (CID 6537413) is (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine is CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The InChIKey is QIFFMXMEBPAKMS-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25NO.C4H4O4/c1-22-14-12-18(13-15-22)23-21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;5-3(6)1-2-4(7)8/h2-9,18,21H,10-15H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
(E)-but-2-enedioic acid;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine has a molecular weight of 423.51 g/mol, XLogP of 3.70, 4 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;1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine is sourced from PubChem (CID 6537413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).