1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine

C28H31N9 — CID 77278895

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 77278895) has the molecular formula C28H31N9 and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 77278895
• Molecular Formula: C28H31N9
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.27
• IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc(C=CCN3CCCCC3)nc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2
• InChI: InChI=1S/C28H31N9/c29-27-32-28(31-23-14-13-22(30-19-23)11-7-17-36-15-4-1-5-16-36)35-37(27)25-18-21-10-6-9-20-8-2-3-12-24(20)26(21)34-33-25/h2-3,7-8,11-14,18-19H,1,4-6,9-10,15-17H2,(H3,29,31,32,35)
• InChIKey: RPWIUOBXMWRWSX-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 110.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 77278895) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(C=CCN3CCCCC3)nc2)nn1-c1cc2c(nn1)-c1ccccc1CCC2.

What is the InChIKey of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is RPWIUOBXMWRWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9/c29-27-32-28(31-23-14-13-22(30-19-23)11-7-17-36-15-4-1-5-16-36)35-37(27)25-18-21-10-6-9-20-8-2-3-12-24(20)26(21)34-33-25/h2-3,7-8,11-14,18-19H,1,4-6,9-10,15-17H2,(H3,29,31,32,35).

What are the key properties of 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 493.62 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[6-(3-piperidin-1-ylprop-1-enyl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 77278895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).