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8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine

C22H30N6O2S — CID 11532316

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
SMILESCN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(27(3)4)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-6-28-7-9-29-10-8-28/h13H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyDITHSWKFXOPMHH-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.90
Rot. Bonds5

About 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine

8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine (PubChem CID 11532316) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine.

Molecular Properties

Compound Name8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
PubChem CID11532316
Molecular FormulaC22H30N6O2S
Molecular Weight442.59 g/mol
Exact Mass442.22
IUPAC Name8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
SMILESCN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(27(3)4)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-6-28-7-9-29-10-8-28/h13H,5-12H2,1-4H3,(H,23,24,25)
InChIKeyDITHSWKFXOPMHH-UHFFFAOYSA-N
XLogP2.90
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The IUPAC name of 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine (CID 11532316) is 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine.
What is the SMILES notation for 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The canonical SMILES for 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine is CN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The InChIKey is DITHSWKFXOPMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-22(2)11-14-15(12-30-22)20(27(3)4)26-21-16(14)17-18(31-21)19(25-13-24-17)23-5-6-28-7-9-29-10-8-28/h13H,5-12H2,1-4H3,(H,23,24,25).
What are the key properties of 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine has a molecular weight of 442.59 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N,4,4-tetramethyl-13-N-(2-morpholin-4-ylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine is sourced from PubChem (CID 11532316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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