tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate

C28H34N6O5S — CID 131745868

IUPACtert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CN(C(=O)OC(C)(C)C)CCO2)CC4)cc1
InChIInChI=1S/C28H34N6O5S/c1-28(2,3)39-27(36)32-11-12-38-20(15-32)14-31-10-9-21-22(16-31)40-25-23(21)24-29-17-30-34(24)26(35)33(25)13-18-5-7-19(37-4)8-6-18/h5-8,17,20H,9-16H2,1-4H3
InChIKeyXDIHPKYGKGMKJI-UHFFFAOYSA-N
MW566.68 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate (PubChem CID 131745868) has the molecular formula C28H34N6O5S and a molecular weight of 566.68 g/mol. Its IUPAC name is tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
PubChem CID131745868
Molecular FormulaC28H34N6O5S
Molecular Weight566.68 g/mol
Exact Mass566.23
IUPAC Nametert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate
SMILESCOc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CN(C(=O)OC(C)(C)C)CCO2)CC4)cc1
InChIInChI=1S/C28H34N6O5S/c1-28(2,3)39-27(36)32-11-12-38-20(15-32)14-31-10-9-21-22(16-31)40-25-23(21)24-29-17-30-34(24)26(35)33(25)13-18-5-7-19(37-4)8-6-18/h5-8,17,20H,9-16H2,1-4H3
InChIKeyXDIHPKYGKGMKJI-UHFFFAOYSA-N
XLogP3.16
TPSA103.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.68
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-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

8-[(4-methoxyphenyl)methyl]-13-(pyrimidin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485609
13-[(1S)-2,2-difluorocyclopropanecarbonyl]-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 126842986
8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485613
methane;8-[(4-methoxyphenyl)methyl]-13-(pyridin-2-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 157463116
6-(3-ethoxy-2-methylpropyl)-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one
CID 129090012
CID 159264931
CID 159264931
15,15-difluoro-8-[(4-methoxyphenyl)methyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118692846
8-[(4-chloro-2-fluorophenyl)methyl]-13-(oxolan-3-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-7-one
CID 118485626
12-acetyl-8-[(4-methoxyphenyl)methyl]-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;6-benzyl-11-[(4-methoxyphenyl)methyl]-9-thia-6,11,13,14,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),14,16-tetraen-12-one;8-[(4-methoxyphenyl)methyl]-12-methyl-11-[[methyl(oxolan-2-ylmethyl)amino]methyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one;8-[(4-methoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one;8-[(4-methoxyphenyl)methyl]-12-(2,2,2-trifluoro-1-hydroxyethyl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 162208838
11-[(4-ethyl-3-oxopiperazin-1-yl)methyl]-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 118485567
11-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-8-[(4-methoxyphenyl)methyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 123585077
tert-butyl 2-[[3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
CID 67073372

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate (CID 131745868) is tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate is COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)CN(CC2CN(C(=O)OC(C)(C)C)CCO2)CC4)cc1.
What is the InChIKey of tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate?
The InChIKey is XDIHPKYGKGMKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O5S/c1-28(2,3)39-27(36)32-11-12-38-20(15-32)14-31-10-9-21-22(16-31)40-25-23(21)24-29-17-30-34(24)26(35)33(25)13-18-5-7-19(37-4)8-6-18/h5-8,17,20H,9-16H2,1-4H3.
What are the key properties of tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate?
tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate has a molecular weight of 566.68 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[8-[(4-methoxyphenyl)methyl]-7-oxo-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,11(16)-tetraen-13-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 131745868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).