7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C22H23N5O — CID 10667071

IUPAC7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIInChI=1S/C22H23N5O/c1-28-20-10-9-18-21(24-20)27-11-5-8-19(27)22(23-18)26-14-12-25(13-15-26)16-17-6-3-2-4-7-17/h2-11H,12-16H2,1H3
InChIKeySXXANLLRNHHDSR-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.21
Rot. Bonds4

About 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 10667071) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID10667071
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1
InChIInChI=1S/C22H23N5O/c1-28-20-10-9-18-21(24-20)27-11-5-8-19(27)22(23-18)26-14-12-25(13-15-26)16-17-6-3-2-4-7-17/h2-11H,12-16H2,1H3
InChIKeySXXANLLRNHHDSR-UHFFFAOYSA-N
XLogP3.21
TPSA45.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene 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 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 10667071) is 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc2nc(N3CCN(Cc4ccccc4)CC3)c3cccn3c2n1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is SXXANLLRNHHDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-28-20-10-9-18-21(24-20)27-11-5-8-19(27)22(23-18)26-14-12-25(13-15-26)16-17-6-3-2-4-7-17/h2-11H,12-16H2,1H3.
What are the key properties of 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 373.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-12-methoxy-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 10667071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).