4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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

C26H37N7OS — CID 11511603

IUPAC4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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
SMILESCN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2CCC(C)(C)C3)CC1
InChIInChI=1S/C26H37N7OS/c1-26(2)5-4-18-19(16-26)20-21-22(35-25(20)30-24(18)33-10-8-31(3)9-11-33)23(29-17-28-21)27-6-7-32-12-14-34-15-13-32/h17H,4-16H2,1-3H3,(H,27,28,29)
InChIKeySIOHURHDOQDICY-UHFFFAOYSA-N
MW495.70 g/mol
LogP3.25
Rot. Bonds5

About 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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

4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 11511603) has the molecular formula C26H37N7OS and a molecular weight of 495.70 g/mol. Its IUPAC name is 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 Name4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 CID11511603
Molecular FormulaC26H37N7OS
Molecular Weight495.70 g/mol
Exact Mass495.28
IUPAC Name4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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
SMILESCN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2CCC(C)(C)C3)CC1
InChIInChI=1S/C26H37N7OS/c1-26(2)5-4-18-19(16-26)20-21-22(35-25(20)30-24(18)33-10-8-31(3)9-11-33)23(29-17-28-21)27-6-7-32-12-14-34-15-13-32/h17H,4-16H2,1-3H3,(H,27,28,29)
InChIKeySIOHURHDOQDICY-UHFFFAOYSA-N
XLogP3.25
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.70
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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

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 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 11511603) is 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 CN1CCN(c2nc3sc4c(NCCN5CCOCC5)ncnc4c3c3c2CCC(C)(C)C3)CC1.
What is the InChIKey of 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 SIOHURHDOQDICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7OS/c1-26(2)5-4-18-19(16-26)20-21-22(35-25(20)30-24(18)33-10-8-31(3)9-11-33)23(29-17-28-21)27-6-7-32-12-14-34-15-13-32/h17H,4-16H2,1-3H3,(H,27,28,29).
What are the key properties of 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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?
4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 495.70 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-(4-methylpiperazin-1-yl)-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 11511603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).