tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

C30H35N9O2 — CID 44609758

About tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (PubChem CID 44609758) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
• PubChem CID: 44609758
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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(-c4cc5c(nn4)-c4cccnc4CCC5)n3)cc2CC1
• InChI: InChI=1S/C30H35N9O2/c1-30(2,3)41-29(40)34-21-12-9-18-10-14-22(16-19(18)11-13-21)33-28-35-27(31)39(38-28)25-17-20-6-4-8-24-23(7-5-15-32-24)26(20)37-36-25/h5,7,10,14-17,21H,4,6,8-9,11-13H2,1-3H3,(H,34,40)(H3,31,33,35,38)/t21-/m1/s1
• InChIKey: WAXMECAIPFMMEH-OAQYLSRUSA-N
• XLogP: 4.71
• TPSA: 145.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (CID 44609758) is tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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(-c4cc5c(nn4)-c4cccnc4CCC5)n3)cc2CC1.

What is the InChIKey of tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

The InChIKey is WAXMECAIPFMMEH-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-30(2,3)41-29(40)34-21-12-9-18-10-14-22(16-19(18)11-13-21)33-28-35-27(31)39(38-28)25-17-20-6-4-8-24-23(7-5-15-32-24)26(20)37-36-25/h5,7,10,14-17,21H,4,6,8-9,11-13H2,1-3H3,(H,34,40)(H3,31,33,35,38)/t21-/m1/s1.

What are the key properties of tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate?

tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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 553.67 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(7R)-3-[[5-amino-1-(3,4,12-triazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-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 44609758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).