(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol

C22H26N2O2 — CID 11581107

IUPAC(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
SMILESO/C=C(/O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C22H26N2O2/c25-16-19(26)15-23-11-13-24(14-12-23)22-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)22/h1-8,16,22,25-26H,9-15H2/b19-16+
InChIKeyOAFUIFDTQZWGQB-KNTRCKAVSA-N
MW350.46 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol

(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol (PubChem CID 11581107) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol.

Molecular Properties

Compound Name(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
PubChem CID11581107
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
SMILESO/C=C(/O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C22H26N2O2/c25-16-19(26)15-23-11-13-24(14-12-23)22-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)22/h1-8,16,22,25-26H,9-15H2/b19-16+
InChIKeyOAFUIFDTQZWGQB-KNTRCKAVSA-N
XLogP3.45
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol with MolForge

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Related Compounds

3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-1-ol
CID 11522885
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 11121672
1-but-3-ynyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
CID 101343557
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
CID 22397692
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]hex-5-en-2-ol
CID 10199558
1-(3-phenylprop-2-enyl)-4-(6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-yl)piperazine
CID 54200816
[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-4-yl]methanamine
CID 14950886
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
CID 10916092
N,N-diethyl-4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]aniline
CID 72549578
2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene;trihydrochloride
CID 70361738
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-phenylethanone
CID 2814694
2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)
CID 67857735

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol?
The IUPAC name of (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol (CID 11581107) is (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol.
What is the SMILES notation for (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol?
The canonical SMILES for (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol is O/C=C(/O)CN1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol?
The InChIKey is OAFUIFDTQZWGQB-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H26N2O2/c25-16-19(26)15-23-11-13-24(14-12-23)22-20-7-3-1-5-17(20)9-10-18-6-2-4-8-21(18)22/h1-8,16,22,25-26H,9-15H2/b19-16+.
What are the key properties of (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol?
(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol has a molecular weight of 350.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol is sourced from PubChem (CID 11581107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).