4,4,8-trimethyl-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

C22H29N5OS — CID 11711290

IUPAC4,4,8-trimethyl-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
SMILESCc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C22H29N5OS/c1-14-15-4-5-22(2,3)12-16(15)17-18-19(29-21(17)26-14)20(25-13-24-18)23-6-7-27-8-10-28-11-9-27/h13H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyJRMFKYXKAZWHKF-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.81
Rot. Bonds4

About 4,4,8-trimethyl-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

4,4,8-trimethyl-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 11711290) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 4,4,8-trimethyl-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 Name4,4,8-trimethyl-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 CID11711290
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name4,4,8-trimethyl-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
SMILESCc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIInChI=1S/C22H29N5OS/c1-14-15-4-5-22(2,3)12-16(15)17-18-19(29-21(17)26-14)20(25-13-24-18)23-6-7-27-8-10-28-11-9-27/h13H,4-12H2,1-3H3,(H,23,24,25)
InChIKeyJRMFKYXKAZWHKF-UHFFFAOYSA-N
XLogP3.81
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,4,8-trimethyl-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 4,4,8-trimethyl-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 4,4,8-trimethyl-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 11711290) is 4,4,8-trimethyl-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 4,4,8-trimethyl-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 4,4,8-trimethyl-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 Cc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2.
What is the InChIKey of 4,4,8-trimethyl-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 JRMFKYXKAZWHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-14-15-4-5-22(2,3)12-16(15)17-18-19(29-21(17)26-14)20(25-13-24-18)23-6-7-27-8-10-28-11-9-27/h13H,4-12H2,1-3H3,(H,23,24,25).
What are the key properties of 4,4,8-trimethyl-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?
4,4,8-trimethyl-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 411.58 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,8-trimethyl-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 11711290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).