1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine

C32H36N8O — CID 167274819

About 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine (PubChem CID 167274819) 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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 167274819
• 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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine
• SMILES: Nc1nc(Nc2ccc3c(c2)CCC(N2CC[C@]4(CCO4)C2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2
• InChI: InChI=1S/C32H36N8O/c33-30-35-31(38-40(30)28-19-24-6-3-5-22-4-1-2-7-27(22)29(24)37-36-28)34-25-11-8-21-9-12-26(13-10-23(21)18-25)39-16-14-32(20-39)15-17-41-32/h1-2,4,7-8,11,18-19,26H,3,5-6,9-10,12-17,20H2,(H3,33,34,35,38)/t26?,32-/m0/s1
• InChIKey: NDLCGBZDQXPSFO-AKWYTYQQSA-N
• XLogP: 4.65
• TPSA: 107.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.70
LogP ≤ 5	4.65
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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine (CID 167274819) is 1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-3-N-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)CCC(N2CC[C@]4(CCO4)C2)CC3)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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine?

The InChIKey is NDLCGBZDQXPSFO-AKWYTYQQSA-N. The full InChI is InChI=1S/C32H36N8O/c33-30-35-31(38-40(30)28-19-24-6-3-5-22-4-1-2-7-27(22)29(24)37-36-28)34-25-11-8-21-9-12-26(13-10-23(21)18-25)39-16-14-32(20-39)15-17-41-32/h1-2,4,7-8,11,18-19,26H,3,5-6,9-10,12-17,20H2,(H3,33,34,35,38)/t26?,32-/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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-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 4.65, 4 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-[7-[(4S)-1-oxa-7-azaspiro[3.4]octan-7-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 167274819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).