3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine

C28H32N8 — CID 68853833

IUPAC3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1nccc2ccccc12
InChIInChI=1S/C28H32N8/c29-27-32-28(33-36(27)26-24-4-2-1-3-20(24)11-12-30-26)31-22-7-9-23(10-8-22)34-13-15-35(16-14-34)25-18-19-5-6-21(25)17-19/h1-4,7-12,19,21,25H,5-6,13-18H2,(H3,29,31,32,33)
InChIKeyGHJCUXDFXLKDLW-UHFFFAOYSA-N
MW480.62 g/mol
LogP4.45
Rot. Bonds5

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine (PubChem CID 68853833) has the molecular formula C28H32N8 and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
PubChem CID68853833
Molecular FormulaC28H32N8
Molecular Weight480.62 g/mol
Exact Mass480.27
IUPAC Name3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1nccc2ccccc12
InChIInChI=1S/C28H32N8/c29-27-32-28(33-36(27)26-24-4-2-1-3-20(24)11-12-30-26)31-22-7-9-23(10-8-22)34-13-15-35(16-14-34)25-18-19-5-6-21(25)17-19/h1-4,7-12,19,21,25H,5-6,13-18H2,(H3,29,31,32,33)
InChIKeyGHJCUXDFXLKDLW-UHFFFAOYSA-N
XLogP4.45
TPSA88.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine (CID 68853833) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1nccc2ccccc12.
What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
The InChIKey is GHJCUXDFXLKDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8/c29-27-32-28(33-36(27)26-24-4-2-1-3-20(24)11-12-30-26)31-22-7-9-23(10-8-22)34-13-15-35(16-14-34)25-18-19-5-6-21(25)17-19/h1-4,7-12,19,21,25H,5-6,13-18H2,(H3,29,31,32,33).
What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine?
3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine has a molecular weight of 480.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-isoquinolin-1-yl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 68853833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).