tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate

C21H27N7O3S — CID 135300098

IUPACtert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnnc3c2sc2nc(N4CCOCC4)ccc23)CC1
InChIInChI=1S/C21H27N7O3S/c1-21(2,3)31-20(29)28-8-6-27(7-9-28)18-17-16(23-25-24-18)14-4-5-15(22-19(14)32-17)26-10-12-30-13-11-26/h4-5H,6-13H2,1-3H3
InChIKeyDVVAUFJIXKIJHW-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.53
Rot. Bonds2

About tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate

tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate (PubChem CID 135300098) has the molecular formula C21H27N7O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate
PubChem CID135300098
Molecular FormulaC21H27N7O3S
Molecular Weight457.56 g/mol
Exact Mass457.19
IUPAC Nametert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nnnc3c2sc2nc(N4CCOCC4)ccc23)CC1
InChIInChI=1S/C21H27N7O3S/c1-21(2,3)31-20(29)28-8-6-27(7-9-28)18-17-16(23-25-24-18)14-4-5-15(22-19(14)32-17)26-10-12-30-13-11-26/h4-5H,6-13H2,1-3H3
InChIKeyDVVAUFJIXKIJHW-UHFFFAOYSA-N
XLogP2.53
TPSA96.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[5-fluoro-6-morpholin-4-yl-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 58320493
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 69036485
tert-butyl 4-(2,6-diethylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 21062816
tert-butyl 4-[4-(2-chloro-6-morpholin-4-yl-4-pyridinyl)phenyl]piperazine-1-carboxylate
CID 86672044
tert-butyl 4-[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 168922554
tert-butyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methyl]piperazine-1-carboxylate
CID 57494058
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
CID 58228256
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate (CID 135300098) is tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nnnc3c2sc2nc(N4CCOCC4)ccc23)CC1.
What is the InChIKey of tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate?
The InChIKey is DVVAUFJIXKIJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S/c1-21(2,3)31-20(29)28-8-6-27(7-9-28)18-17-16(23-25-24-18)14-4-5-15(22-19(14)32-17)26-10-12-30-13-11-26/h4-5H,6-13H2,1-3H3.
What are the key properties of tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate?
tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate has a molecular weight of 457.56 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(11-morpholin-4-yl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carboxylate is sourced from PubChem (CID 135300098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).