6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C23H26N6 — CID 665898

IUPAC6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
InChIInChI=1S/C23H26N6/c1-16-13-17(2)24-22-21(16)23-25-18(3)14-20(29(23)26-22)28-11-9-27(10-12-28)15-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyDHEJWDFQQLTMFV-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.52
Rot. Bonds3

About 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 665898) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID665898
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESCc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
InChIInChI=1S/C23H26N6/c1-16-13-17(2)24-22-21(16)23-25-18(3)14-20(29(23)26-22)28-11-9-27(10-12-28)15-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3
InChIKeyDHEJWDFQQLTMFV-UHFFFAOYSA-N
XLogP3.52
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 665898) is 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is DHEJWDFQQLTMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-16-13-17(2)24-22-21(16)23-25-18(3)14-20(29(23)26-22)28-11-9-27(10-12-28)15-19-7-5-4-6-8-19/h4-8,13-14H,9-12,15H2,1-3H3.
What are the key properties of 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 386.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-4,11,13-trimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 665898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).