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

C29H38N6O2S — CID 171431695

IUPACtert-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
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H38N6O2S/c1-5-6-11-23-32-24-25(26-22(12-17-38-26)31-27(24)30)35(23)19-21-10-8-7-9-20(21)18-33-13-15-34(16-14-33)28(36)37-29(2,3)4/h7-10,12,17H,5-6,11,13-16,18-19H2,1-4H3,(H2,30,31)
InChIKeyISSXVYXVFGZRDF-UHFFFAOYSA-N
MW534.73 g/mol
LogP5.67
Rot. Bonds7

About 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

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 (PubChem CID 171431695) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171431695
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Nametert-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
SMILESCCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H38N6O2S/c1-5-6-11-23-32-24-25(26-22(12-17-38-26)31-27(24)30)35(23)19-21-10-8-7-9-20(21)18-33-13-15-34(16-14-33)28(36)37-29(2,3)4/h7-10,12,17H,5-6,11,13-16,18-19H2,1-4H3,(H2,30,31)
InChIKeyISSXVYXVFGZRDF-UHFFFAOYSA-N
XLogP5.67
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.73
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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

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-3-(5-piperazin-1-ylpentyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-7-amine
CID 164524735
tert-butyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
CID 71472212
tert-butyl N-[4-[7-amino-4-(ethoxymethyl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaen-3-yl]butyl]carbamate
CID 168966274
tert-butyl N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)-2,2-dimethylpropyl]carbamate
CID 166933579
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
methyl 4-amino-2-butyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]imidazo[4,5-c]quinoline-7-carboxylate
CID 130289691
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carboxylate
CID 78903563
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccccc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is ISSXVYXVFGZRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-5-6-11-23-32-24-25(26-22(12-17-38-26)31-27(24)30)35(23)19-21-10-8-7-9-20(21)18-33-13-15-34(16-14-33)28(36)37-29(2,3)4/h7-10,12,17H,5-6,11,13-16,18-19H2,1-4H3,(H2,30,31).
What are the key properties of 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?
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 has a molecular weight of 534.73 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171431695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).