tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

C34H40N8O2 — CID 44610011

About tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (PubChem CID 44610011) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
• PubChem CID: 44610011
• Molecular Formula: C34H40N8O2
• Molecular Weight: 592.75 g/mol
• Exact Mass: 592.33
• IUPAC Name: tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCc2ccc(Nc3nc(N)n(-c4cc(-c5ccccc5)c5c(n4)C4CCN5CC4)n3)cc2CC1
• InChI: InChI=1S/C34H40N8O2/c1-34(2,3)44-33(43)37-25-12-9-21-10-14-26(19-24(21)11-13-25)36-32-39-31(35)42(40-32)28-20-27(22-7-5-4-6-8-22)30-29(38-28)23-15-17-41(30)18-16-23/h4-8,10,14,19-20,23,25H,9,11-13,15-18H2,1-3H3,(H,37,43)(H3,35,36,39,40)/t25-/m0/s1
• InChIKey: QLLVBKANHLAPLE-VWLOTQADSA-N
• XLogP: 6.12
• TPSA: 123.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.75
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The IUPAC name of tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (CID 44610011) is tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The canonical SMILES for tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCc2ccc(Nc3nc(N)n(-c4cc(-c5ccccc5)c5c(n4)C4CCN5CC4)n3)cc2CC1.

What is the InChIKey of tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The InChIKey is QLLVBKANHLAPLE-VWLOTQADSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-34(2,3)44-33(43)37-25-12-9-21-10-14-26(19-24(21)11-13-25)36-32-39-31(35)42(40-32)28-20-27(22-7-5-4-6-8-22)30-29(38-28)23-15-17-41(30)18-16-23/h4-8,10,14,19-20,23,25H,9,11-13,15-18H2,1-3H3,(H,37,43)(H3,35,36,39,40)/t25-/m0/s1.

What are the key properties of tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate has a molecular weight of 592.75 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7S)-3-[[5-amino-1-(3-phenyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate is sourced from PubChem (CID 44610011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).