tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate

C21H30N6O2S — CID 87057298

IUPACtert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1nnc2sc3c(NCC4CCN(C(=O)OC(C)(C)C)CC4)nn(C)c3c2c1C
InChIInChI=1S/C21H30N6O2S/c1-12-13(2)23-24-19-15(12)16-17(30-19)18(25-26(16)6)22-11-14-7-9-27(10-8-14)20(28)29-21(3,4)5/h14H,7-11H2,1-6H3,(H,22,25)
InChIKeyUNZGQCNZZNDGQM-UHFFFAOYSA-N
MW430.58 g/mol
LogP4.25
Rot. Bonds3

About tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 87057298) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID87057298
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Nametert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate
SMILESCc1nnc2sc3c(NCC4CCN(C(=O)OC(C)(C)C)CC4)nn(C)c3c2c1C
InChIInChI=1S/C21H30N6O2S/c1-12-13(2)23-24-19-15(12)16-17(30-19)18(25-26(16)6)22-11-14-7-9-27(10-8-14)20(28)29-21(3,4)5/h14H,7-11H2,1-6H3,(H,22,25)
InChIKeyUNZGQCNZZNDGQM-UHFFFAOYSA-N
XLogP4.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate (CID 87057298) is tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate is Cc1nnc2sc3c(NCC4CCN(C(=O)OC(C)(C)C)CC4)nn(C)c3c2c1C.
What is the InChIKey of tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is UNZGQCNZZNDGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-12-13(2)23-24-19-15(12)16-17(30-19)18(25-26(16)6)22-11-14-7-9-27(10-8-14)20(28)29-21(3,4)5/h14H,7-11H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 430.58 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3,11,12-trimethyl-7-thia-3,4,9,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 87057298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).