3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

C32H37N9 — CID 87270479

About 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (PubChem CID 87270479) has the molecular formula C32H37N9 and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 87270479
• Molecular Formula: C32H37N9
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.32
• IUPAC Name: 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1C1=NNC2=c3ccccc3=CCCC2=C1
• InChI: InChI=1S/C32H37N9/c33-31-35-32(38-41(31)29-20-24-6-3-5-22-4-1-2-7-27(22)30(24)37-36-29)34-25-10-12-26(13-11-25)39-14-16-40(17-15-39)28-19-21-8-9-23(28)18-21/h1-2,4-5,7,10-13,20-21,23,28,37H,3,6,8-9,14-19H2,(H3,33,34,35,38)
• InChIKey: NVEKJOSDNHKKFG-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 99.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-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-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine (CID 87270479) is 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-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-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-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-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1C1=NNC2=c3ccccc3=CCCC2=C1.

What is the InChIKey of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?

The InChIKey is NVEKJOSDNHKKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N9/c33-31-35-32(38-41(31)29-20-24-6-3-5-22-4-1-2-7-27(22)30(24)37-36-29)34-25-10-12-26(13-11-25)39-14-16-40(17-15-39)28-19-21-8-9-23(28)18-21/h1-2,4-5,7,10-13,20-21,23,28,37H,3,6,8-9,14-19H2,(H3,33,34,35,38).

What are the key properties of 3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine?

3-N-[4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]phenyl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine has a molecular weight of 547.71 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1,4,6,10,12,14-hexaen-5-yl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 87270479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).