tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate

C28H43N5O2S — CID 168966244

IUPACtert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate
SMILESCCCCc1nc2c(NC(C)(C)C)nc3cc(C)sc3c2n1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H43N5O2S/c1-9-10-11-21-30-22-23(24-20(16-18(2)36-24)29-25(22)31-27(3,4)5)33(21)17-19-12-14-32(15-13-19)26(34)35-28(6,7)8/h16,19H,9-15,17H2,1-8H3,(H,29,31)
InChIKeyDKIXJILTRXRZJU-UHFFFAOYSA-N
MW513.75 g/mol
LogP7.15
Rot. Bonds6

About tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 168966244) has the molecular formula C28H43N5O2S and a molecular weight of 513.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate
PubChem CID168966244
Molecular FormulaC28H43N5O2S
Molecular Weight513.75 g/mol
Exact Mass513.31
IUPAC Nametert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate
SMILESCCCCc1nc2c(NC(C)(C)C)nc3cc(C)sc3c2n1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H43N5O2S/c1-9-10-11-21-30-22-23(24-20(16-18(2)36-24)29-25(22)31-27(3,4)5)33(21)17-19-12-14-32(15-13-19)26(34)35-28(6,7)8/h16,19H,9-15,17H2,1-8H3,(H,29,31)
InChIKeyDKIXJILTRXRZJU-UHFFFAOYSA-N
XLogP7.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[11-(1-benzoyloxy-3,6-dihydro-2H-pyridin-4-yl)-4-butyl-7-(tert-butylamino)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate
CID 170001030
tert-butyl (3S)-4-[2-[3-[4-[(7-amino-4-butyl-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidin-1-yl]propoxy]ethylamino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 176791368
benzyl 4-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]piperidine-1-carboxylate
CID 168966210
4-butyl-11-methyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
CID 168966259
N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]-2-cyclopropylacetamide
CID 138645379
tert-butyl 4-[[2-[(7-amino-4-butyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl)methyl]phenyl]methyl]piperazine-1-carboxylate
CID 171431695
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
[4-[7-amino-4-butyl-3-(oxan-4-ylmethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-11-yl]piperidin-1-yl]-[4-(2-aminoethoxymethyl)cyclohexyl]methanone
CID 168966193
tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 71969701
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-[4-[7-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylthieno[3,2-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 177173027

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate (CID 168966244) is tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate is CCCCc1nc2c(NC(C)(C)C)nc3cc(C)sc3c2n1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate?
The InChIKey is DKIXJILTRXRZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O2S/c1-9-10-11-21-30-22-23(24-20(16-18(2)36-24)29-25(22)31-27(3,4)5)33(21)17-19-12-14-32(15-13-19)26(34)35-28(6,7)8/h16,19H,9-15,17H2,1-8H3,(H,29,31).
What are the key properties of tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 513.75 g/mol, XLogP of 7.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-butyl-7-(tert-butylamino)-11-methyl-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168966244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).