5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid

C26H30N4O6 — CID 68636332

IUPAC5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid
SMILESCC(=Cc1ccccc1)CN1CCN(CC2ON=C3c4ccncc4OCC32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H28N4O2.C2H2O4/c1-18(13-19-5-3-2-4-6-19)15-27-9-11-28(12-10-27)16-23-21-17-29-22-14-25-8-7-20(22)24(21)26-30-23;3-1(4)2(5)6/h2-8,13-14,21,23H,9-12,15-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyAIPYSWDNDNHICS-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.07
Rot. Bonds5

About 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid

5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid (PubChem CID 68636332) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid.

Molecular Properties

Compound Name5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid
PubChem CID68636332
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid
SMILESCC(=Cc1ccccc1)CN1CCN(CC2ON=C3c4ccncc4OCC32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C24H28N4O2.C2H2O4/c1-18(13-19-5-3-2-4-6-19)15-27-9-11-28(12-10-27)16-23-21-17-29-22-14-25-8-7-20(22)24(21)26-30-23;3-1(4)2(5)6/h2-8,13-14,21,23H,9-12,15-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyAIPYSWDNDNHICS-UHFFFAOYSA-N
XLogP2.07
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid?
The IUPAC name of 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid (CID 68636332) is 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid.
What is the SMILES notation for 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid?
The canonical SMILES for 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid is CC(=Cc1ccccc1)CN1CCN(CC2ON=C3c4ccncc4OCC32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid?
The InChIKey is AIPYSWDNDNHICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2H2O4/c1-18(13-19-5-3-2-4-6-19)15-27-9-11-28(12-10-27)16-23-21-17-29-22-14-25-8-7-20(22)24(21)26-30-23;3-1(4)2(5)6/h2-8,13-14,21,23H,9-12,15-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid?
5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid has a molecular weight of 494.55 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methyl-3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,8-dioxa-3,11-diazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene;oxalic acid is sourced from PubChem (CID 68636332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).