9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

C25H30N8 — CID 67544314

IUPAC9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESc1ccc(CN2CCC3NNc4nc(N5CCN(CCc6ccncc6)CC5)nc2c43)cc1
InChIInChI=1S/C25H30N8/c1-2-4-20(5-3-1)18-33-13-9-21-22-23(30-29-21)27-25(28-24(22)33)32-16-14-31(15-17-32)12-8-19-6-10-26-11-7-19/h1-7,10-11,21,29H,8-9,12-18H2,(H,27,28,30)
InChIKeyJRSRYICPNALYBF-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.62
Rot. Bonds6

About 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene

9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (PubChem CID 67544314) has the molecular formula C25H30N8 and a molecular weight of 442.57 g/mol. Its IUPAC name is 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.

Molecular Properties

Compound Name9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
PubChem CID67544314
Molecular FormulaC25H30N8
Molecular Weight442.57 g/mol
Exact Mass442.26
IUPAC Name9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
SMILESc1ccc(CN2CCC3NNc4nc(N5CCN(CCc6ccncc6)CC5)nc2c43)cc1
InChIInChI=1S/C25H30N8/c1-2-4-20(5-3-1)18-33-13-9-21-22-23(30-29-21)27-25(28-24(22)33)32-16-14-31(15-17-32)12-8-19-6-10-26-11-7-19/h1-7,10-11,21,29H,8-9,12-18H2,(H,27,28,30)
InChIKeyJRSRYICPNALYBF-UHFFFAOYSA-N
XLogP2.62
TPSA72.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The IUPAC name of 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene (CID 67544314) is 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene.
What is the SMILES notation for 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The canonical SMILES for 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is c1ccc(CN2CCC3NNc4nc(N5CCN(CCc6ccncc6)CC5)nc2c43)cc1.
What is the InChIKey of 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
The InChIKey is JRSRYICPNALYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8/c1-2-4-20(5-3-1)18-33-13-9-21-22-23(30-29-21)27-25(28-24(22)33)32-16-14-31(15-17-32)12-8-19-6-10-26-11-7-19/h1-7,10-11,21,29H,8-9,12-18H2,(H,27,28,30).
What are the key properties of 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene?
9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene has a molecular weight of 442.57 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene is sourced from PubChem (CID 67544314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).