1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

C32H36N8O — CID 167274324

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 167274324) has the molecular formula C32H36N8O and a molecular weight of 548.70 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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 167274324
• Molecular Formula: C32H36N8O
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.30
• IUPAC Name: 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
• SMILES: CO[C@H]1C2CC1N([C@H]1CCc3ccc(Nc4nc(N)n(-c5cc6c(nn5)-c5ccccc5CCC6)n4)cc3CC1)C2
• InChI: InChI=1S/C32H36N8O/c1-41-30-23-16-27(30)39(18-23)25-13-10-19-9-12-24(15-21(19)11-14-25)34-32-35-31(33)40(38-32)28-17-22-7-4-6-20-5-2-3-8-26(20)29(22)37-36-28/h2-3,5,8-9,12,15,17,23,25,27,30H,4,6-7,10-11,13-14,16,18H2,1H3,(H3,33,34,35,38)/t23?,25-,27?,30-/m0/s1
• InChIKey: NCLLIBHRGLTCRA-YIARJQDCSA-N
• XLogP: 4.51
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	4.51
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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine (CID 167274324) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine is CO[C@H]1C2CC1N([C@H]1CCc3ccc(Nc4nc(N)n(-c5cc6c(nn5)-c5ccccc5CCC6)n4)cc3CC1)C2.

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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is NCLLIBHRGLTCRA-YIARJQDCSA-N. The full InChI is InChI=1S/C32H36N8O/c1-41-30-23-16-27(30)39(18-23)25-13-10-19-9-12-24(15-21(19)11-14-25)34-32-35-31(33)40(38-32)28-17-22-7-4-6-20-5-2-3-8-26(20)29(22)37-36-28/h2-3,5,8-9,12,15,17,23,25,27,30H,4,6-7,10-11,13-14,16,18H2,1H3,(H3,33,34,35,38)/t23?,25-,27?,30-/m0/s1.

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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine has a molecular weight of 548.70 g/mol, XLogP of 4.51, 5 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-[(7S)-7-[(5S)-5-methoxy-2-azabicyclo[2.1.1]hexan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 167274324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).