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

C39H52N6O4S — CID 170001030

IUPACtert-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
SMILESCCCCc1nc2c(NC(C)(C)C)nc3cc(C4=CCN(OC(=O)c5ccccc5)CC4)sc3c2n1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H52N6O4S/c1-8-9-15-31-41-32-33(45(31)25-26-16-20-43(21-17-26)37(47)48-39(5,6)7)34-29(40-35(32)42-38(2,3)4)24-30(50-34)27-18-22-44(23-19-27)49-36(46)28-13-11-10-12-14-28/h10-14,18,24,26H,8-9,15-17,19-23,25H2,1-7H3,(H,40,42)
InChIKeyCEFSHWYNICADEQ-UHFFFAOYSA-N
MW700.95 g/mol
LogP8.71
Rot. Bonds9

About 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

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 (PubChem CID 170001030) has the molecular formula C39H52N6O4S and a molecular weight of 700.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170001030
Molecular FormulaC39H52N6O4S
Molecular Weight700.95 g/mol
Exact Mass700.38
IUPAC Nametert-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
SMILESCCCCc1nc2c(NC(C)(C)C)nc3cc(C4=CCN(OC(=O)c5ccccc5)CC4)sc3c2n1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C39H52N6O4S/c1-8-9-15-31-41-32-33(45(31)25-26-16-20-43(21-17-26)37(47)48-39(5,6)7)34-29(40-35(32)42-38(2,3)4)24-30(50-34)27-18-22-44(23-19-27)49-36(46)28-13-11-10-12-14-28/h10-14,18,24,26H,8-9,15-17,19-23,25H2,1-7H3,(H,40,42)
InChIKeyCEFSHWYNICADEQ-UHFFFAOYSA-N
XLogP8.71
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.95
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-chloro-4-(dipropylamino)thieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 88919086
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-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 3-[[(3-ethoxyquinoxalin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 71635578
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(2-benzoyloxy-2,2-dideuterioethyl)piperidine-1-carboxylate
CID 155269118
N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]tetradecanamide
CID 138645098
N-[[4-[[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]methyl]phenyl]methyl]octanamide
CID 138645094

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc2c(NC(C)(C)C)nc3cc(C4=CCN(OC(=O)c5ccccc5)CC4)sc3c2n1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is CEFSHWYNICADEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O4S/c1-8-9-15-31-41-32-33(45(31)25-26-16-20-43(21-17-26)37(47)48-39(5,6)7)34-29(40-35(32)42-38(2,3)4)24-30(50-34)27-18-22-44(23-19-27)49-36(46)28-13-11-10-12-14-28/h10-14,18,24,26H,8-9,15-17,19-23,25H2,1-7H3,(H,40,42).
What are the key properties of 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?
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 has a molecular weight of 700.95 g/mol, XLogP of 8.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170001030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).