sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine

C48H66ClN12NaO5S2 — CID 158452298

IUPACsodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
SMILESCCO.CCOc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.CC[O-].Clc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.[Na+]
InChIInChI=1S/C23H30N6O2S.C21H25ClN6OS.C2H6O.C2H5O.Na/c1-2-31-23-25-18-17-15-5-3-4-6-16(15)20(29-11-13-30-14-12-29)26-22(17)32-19(18)21(27-23)28-9-7-24-8-10-28;22-21-24-16-15-13-3-1-2-4-14(13)18(28-9-11-29-12-10-28)25-20(15)30-17(16)19(26-21)27-7-5-23-6-8-27;2*1-2-3;/h24H,2-14H2,1H3;23H,1-12H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1
InChIKeyHEDKVXXHJVCYFR-UHFFFAOYSA-N
MW1013.71 g/mol
LogP2.15
Rot. Bonds6

About sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine

sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine (PubChem CID 158452298) has the molecular formula C48H66ClN12NaO5S2 and a molecular weight of 1013.71 g/mol. Its IUPAC name is sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine.

Molecular Properties

Compound Namesodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
PubChem CID158452298
Molecular FormulaC48H66ClN12NaO5S2
Molecular Weight1013.71 g/mol
Exact Mass1012.43
IUPAC Namesodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine
SMILESCCO.CCOc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.CC[O-].Clc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.[Na+]
InChIInChI=1S/C23H30N6O2S.C21H25ClN6OS.C2H6O.C2H5O.Na/c1-2-31-23-25-18-17-15-5-3-4-6-16(15)20(29-11-13-30-14-12-29)26-22(17)32-19(18)21(27-23)28-9-7-24-8-10-28;22-21-24-16-15-13-3-1-2-4-14(13)18(28-9-11-29-12-10-28)25-20(15)30-17(16)19(26-21)27-7-5-23-6-8-27;2*1-2-3;/h24H,2-14H2,1H3;23H,1-12H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1
InChIKeyHEDKVXXHJVCYFR-UHFFFAOYSA-N
XLogP2.15
TPSA185.34 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.71
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The IUPAC name of sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine (CID 158452298) is sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine.
What is the SMILES notation for sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The canonical SMILES for sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine is CCO.CCOc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.CC[O-].Clc1nc(N2CCNCC2)c2sc3nc(N4CCOCC4)c4c(c3c2n1)CCCC4.[Na+].
What is the InChIKey of sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
The InChIKey is HEDKVXXHJVCYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S.C21H25ClN6OS.C2H6O.C2H5O.Na/c1-2-31-23-25-18-17-15-5-3-4-6-16(15)20(29-11-13-30-14-12-29)26-22(17)32-19(18)21(27-23)28-9-7-24-8-10-28;22-21-24-16-15-13-3-1-2-4-14(13)18(28-9-11-29-12-10-28)25-20(15)30-17(16)19(26-21)27-7-5-23-6-8-27;2*1-2-3;/h24H,2-14H2,1H3;23H,1-12H2;3H,2H2,1H3;2H2,1H3;/q;;;-1;+1.
What are the key properties of sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine?
sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine has a molecular weight of 1013.71 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(15-chloro-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine;ethanol;ethanolate;4-(15-ethoxy-13-piperazin-1-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-8-yl)morpholine is sourced from PubChem (CID 158452298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).