ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

C53H69N11O4S2 — CID 87799805

IUPACethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1.CCOC(=O)N1CCN(CCNc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CC(C)(C)CC4)CC1
InChIInChI=1S/C28H40N6O2S.C25H29N5O2S/c1-6-36-27(35)34-13-11-33(12-14-34)10-9-29-25-24-23(30-17-31-25)22-20-16-28(4,5)8-7-19(20)21(15-18(2)3)32-26(22)37-24;1-25(2)6-5-16-17(14-25)19-21-22(33-24(19)29-20(16)18-4-3-11-32-18)23(28-15-27-21)26-7-8-30-9-12-31-13-10-30/h17-18H,6-16H2,1-5H3,(H,29,30,31);3-4,11,15H,5-10,12-14H2,1-2H3,(H,26,27,28)
InChIKeyHMGLPZFQCSNHCI-UHFFFAOYSA-N
MW988.34 g/mol
LogP9.90
Rot. Bonds12

About ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine

ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (PubChem CID 87799805) has the molecular formula C53H69N11O4S2 and a molecular weight of 988.34 g/mol. Its IUPAC name is ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.

Molecular Properties

Compound Nameethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
PubChem CID87799805
Molecular FormulaC53H69N11O4S2
Molecular Weight988.34 g/mol
Exact Mass987.50
IUPAC Nameethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
SMILESCC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1.CCOC(=O)N1CCN(CCNc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CC(C)(C)CC4)CC1
InChIInChI=1S/C28H40N6O2S.C25H29N5O2S/c1-6-36-27(35)34-13-11-33(12-14-34)10-9-29-25-24-23(30-17-31-25)22-20-16-28(4,5)8-7-19(20)21(15-18(2)3)32-26(22)37-24;1-25(2)6-5-16-17(14-25)19-21-22(33-24(19)29-20(16)18-4-3-11-32-18)23(28-15-27-21)26-7-8-30-9-12-31-13-10-30/h17-18H,6-16H2,1-5H3,(H,29,30,31);3-4,11,15H,5-10,12-14H2,1-2H3,(H,26,27,28)
InChIKeyHMGLPZFQCSNHCI-UHFFFAOYSA-N
XLogP9.90
TPSA159.79 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.34
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The IUPAC name of ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine (CID 87799805) is ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine.
What is the SMILES notation for ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The canonical SMILES for ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCOCC5)ncnc4c3c2C1.CCOC(=O)N1CCN(CCNc2ncnc3c2sc2nc(CC(C)C)c4c(c23)CC(C)(C)CC4)CC1.
What is the InChIKey of ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
The InChIKey is HMGLPZFQCSNHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2S.C25H29N5O2S/c1-6-36-27(35)34-13-11-33(12-14-34)10-9-29-25-24-23(30-17-31-25)22-20-16-28(4,5)8-7-19(20)21(15-18(2)3)32-26(22)37-24;1-25(2)6-5-16-17(14-25)19-21-22(33-24(19)29-20(16)18-4-3-11-32-18)23(28-15-27-21)26-7-8-30-9-12-31-13-10-30/h17-18H,6-16H2,1-5H3,(H,29,30,31);3-4,11,15H,5-10,12-14H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine?
ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine has a molecular weight of 988.34 g/mol, XLogP of 9.90, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4,4-dimethyl-8-(2-methylpropyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylate;8-(furan-2-yl)-4,4-dimethyl-N-(2-morpholin-4-ylethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine is sourced from PubChem (CID 87799805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).