tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate

C31H36N8O2 — CID 44610067

IUPACtert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Nc3nc(N)nn3-c3cc4c(nn3)-c3ccccc3CCC4)cc2CC1
InChIInChI=1S/C31H36N8O2/c1-31(2,3)41-30(40)34-23-14-11-19-12-16-24(17-21(19)13-15-23)33-29-35-28(32)38-39(29)26-18-22-9-6-8-20-7-4-5-10-25(20)27(22)37-36-26/h4-5,7,10,12,16-18,23H,6,8-9,11,13-15H2,1-3H3,(H,34,40)(H3,32,33,35,38)/t23-/m1/s1
InChIKeyXCRGPAAJICZYKI-HSZRJFAPSA-N
MW552.68 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (PubChem CID 44610067) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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 Nametert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
PubChem CID44610067
Molecular FormulaC31H36N8O2
Molecular Weight552.68 g/mol
Exact Mass552.30
IUPAC Nametert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCc2ccc(Nc3nc(N)nn3-c3cc4c(nn3)-c3ccccc3CCC4)cc2CC1
InChIInChI=1S/C31H36N8O2/c1-31(2,3)41-30(40)34-23-14-11-19-12-16-24(17-21(19)13-15-23)33-29-35-28(32)38-39(29)26-18-22-9-6-8-20-7-4-5-10-25(20)27(22)37-36-26/h4-5,7,10,12,16-18,23H,6,8-9,11,13-15H2,1-3H3,(H,34,40)(H3,32,33,35,38)/t23-/m1/s1
InChIKeyXCRGPAAJICZYKI-HSZRJFAPSA-N
XLogP5.31
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazol-3-yl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]carbamate (CID 44610067) is tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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)nn3-c3cc4c(nn3)-c3ccccc3CCC4)cc2CC1.
What is the InChIKey of tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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 XCRGPAAJICZYKI-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-31(2,3)41-30(40)34-23-14-11-19-12-16-24(17-21(19)13-15-23)33-29-35-28(32)38-39(29)26-18-22-9-6-8-20-7-4-5-10-25(20)27(22)37-36-26/h4-5,7,10,12,16-18,23H,6,8-9,11,13-15H2,1-3H3,(H,34,40)(H3,32,33,35,38)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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 552.68 g/mol, XLogP of 5.31, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-3-[[5-amino-2-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-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 44610067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).