tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate

C33H39N5O4S — CID 175139692

IUPACtert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H39N5O4S/c1-19-18-21(41-20-8-6-5-7-9-20)10-11-22(19)33(36)23-12-13-24(34)28-25(23)26(27(35)29(33)39)30(43-28)37-14-16-38(17-15-37)31(40)42-32(2,3)4/h5-13,18,26-27,30H,14-17,34-36H2,1-4H3
InChIKeyWMKQJDZRCSVJQY-UHFFFAOYSA-N
MW601.77 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate (PubChem CID 175139692) has the molecular formula C33H39N5O4S and a molecular weight of 601.77 g/mol. Its IUPAC name is tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate
PubChem CID175139692
Molecular FormulaC33H39N5O4S
Molecular Weight601.77 g/mol
Exact Mass601.27
IUPAC Nametert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate
SMILESCc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H39N5O4S/c1-19-18-21(41-20-8-6-5-7-9-20)10-11-22(19)33(36)23-12-13-24(34)28-25(23)26(27(35)29(33)39)30(43-28)37-14-16-38(17-15-37)31(40)42-32(2,3)4/h5-13,18,26-27,30H,14-17,34-36H2,1-4H3
InChIKeyWMKQJDZRCSVJQY-UHFFFAOYSA-N
XLogP4.55
TPSA137.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.77
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate (CID 175139692) is tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate is Cc1cc(Oc2ccccc2)ccc1C1(N)C(=O)C(N)C2c3c1ccc(N)c3SC2N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate?
The InChIKey is WMKQJDZRCSVJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4S/c1-19-18-21(41-20-8-6-5-7-9-20)10-11-22(19)33(36)23-12-13-24(34)28-25(23)26(27(35)29(33)39)30(43-28)37-14-16-38(17-15-37)31(40)42-32(2,3)4/h5-13,18,26-27,30H,14-17,34-36H2,1-4H3.
What are the key properties of tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate has a molecular weight of 601.77 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175139692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).