12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C12H12ClN7 — CID 71547681

IUPAC12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESClc1cnc2nc(N3CCNCC3)c3nncn3c2c1
InChIInChI=1S/C12H12ClN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2
InChIKeyPVXMKQSOGUMXCY-UHFFFAOYSA-N
MW289.73 g/mol
LogP0.74
Rot. Bonds1

About 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 71547681) has the molecular formula C12H12ClN7 and a molecular weight of 289.73 g/mol. Its IUPAC name is 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID71547681
Molecular FormulaC12H12ClN7
Molecular Weight289.73 g/mol
Exact Mass289.08
IUPAC Name12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESClc1cnc2nc(N3CCNCC3)c3nncn3c2c1
InChIInChI=1S/C12H12ClN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2
InChIKeyPVXMKQSOGUMXCY-UHFFFAOYSA-N
XLogP0.74
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 71547681) is 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Clc1cnc2nc(N3CCNCC3)c3nncn3c2c1.
What is the InChIKey of 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is PVXMKQSOGUMXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN7/c13-8-5-9-10(15-6-8)17-11(12-18-16-7-20(9)12)19-3-1-14-2-4-19/h5-7,14H,1-4H2.
What are the key properties of 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 289.73 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-7-piperazin-1-yl-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 71547681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).