12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

C26H23N5O2 — CID 11797241

IUPAC12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILESc1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIInChI=1S/C26H23N5O2/c1-3-19-20(27-9-1)6-7-21-25(19)31-10-2-4-22(31)26(28-21)30-13-11-29(12-14-30)16-18-5-8-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2
InChIKeyYVTHPCKJOKJJHA-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.09
Rot. Bonds3

About 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene

12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (PubChem CID 11797241) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.

Molecular Properties

Compound Name12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
PubChem CID11797241
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
SMILESc1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1
InChIInChI=1S/C26H23N5O2/c1-3-19-20(27-9-1)6-7-21-25(19)31-10-2-4-22(31)26(28-21)30-13-11-29(12-14-30)16-18-5-8-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2
InChIKeyYVTHPCKJOKJJHA-UHFFFAOYSA-N
XLogP4.09
TPSA55.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The IUPAC name of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene (CID 11797241) is 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene.
What is the SMILES notation for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The canonical SMILES for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is c1cnc2ccc3nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)c4cccn4c3c2c1.
What is the InChIKey of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
The InChIKey is YVTHPCKJOKJJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2/c1-3-19-20(27-9-1)6-7-21-25(19)31-10-2-4-22(31)26(28-21)30-13-11-29(12-14-30)16-18-5-8-23-24(15-18)33-17-32-23/h1-10,15H,11-14,16-17H2.
What are the key properties of 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene?
12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene has a molecular weight of 437.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6,11,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene is sourced from PubChem (CID 11797241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).