tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate

C27H32N6O4S — CID 58010036

IUPACtert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1
InChIInChI=1S/C27H32N6O4S/c1-18-5-7-19(8-6-18)38(35,36)32-16-9-20-22(32)28-17-21-30-31-23(33(20)21)26-10-13-27(14-11-26,15-12-26)29-24(34)37-25(2,3)4/h5-9,16-17H,10-15H2,1-4H3,(H,29,34)
InChIKeyOLHOAGHIXQBFCA-UHFFFAOYSA-N
MW536.66 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 58010036) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID58010036
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Nametert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1
InChIInChI=1S/C27H32N6O4S/c1-18-5-7-19(8-6-18)38(35,36)32-16-9-20-22(32)28-17-21-30-31-23(33(20)21)26-10-13-27(14-11-26,15-12-26)29-24(34)37-25(2,3)4/h5-9,16-17H,10-15H2,1-4H3,(H,29,34)
InChIKeyOLHOAGHIXQBFCA-UHFFFAOYSA-N
XLogP4.49
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 58010036) is tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2nnc(C45CCC(NC(=O)OC(C)(C)C)(CC4)CC5)n23)cc1.
What is the InChIKey of tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is OLHOAGHIXQBFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c1-18-5-7-19(8-6-18)38(35,36)32-16-9-20-22(32)28-17-21-30-31-23(33(20)21)26-10-13-27(14-11-26,15-12-26)29-24(34)37-25(2,3)4/h5-9,16-17H,10-15H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 536.66 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 58010036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).