4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine

C24H26N6O2S — CID 4254532

IUPAC4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C24H26N6O2S/c1-24(2)10-16-17(13-32-24)22(30-6-8-31-9-7-30)29-23-18(16)19-20(33-23)21(28-14-27-19)26-12-15-4-3-5-25-11-15/h3-5,11,14H,6-10,12-13H2,1-2H3,(H,26,27,28)
InChIKeyJKGFOIGGPUTHIY-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.93
Rot. Bonds4

About 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine

4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine (PubChem CID 4254532) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine.

Molecular Properties

Compound Name4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
PubChem CID4254532
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1
InChIInChI=1S/C24H26N6O2S/c1-24(2)10-16-17(13-32-24)22(30-6-8-31-9-7-30)29-23-18(16)19-20(33-23)21(28-14-27-19)26-12-15-4-3-5-25-11-15/h3-5,11,14H,6-10,12-13H2,1-2H3,(H,26,27,28)
InChIKeyJKGFOIGGPUTHIY-UHFFFAOYSA-N
XLogP3.93
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine with MolForge

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Related Compounds

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2,2-Dimethyl-8-piperazin-1-yl-5-pyrrolidin-1-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluore ne
CID 3959621
4-(ethylsulfanyl)-8,8-dimethyl-7,10-dihydro-8H-pyrano[3'',4'':5',6']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
CID 804199
(2,2-Dimethyl-5-morpholin-4-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-yl)-(2-morpholin-4-yl-ethyl)-amine
CID 3713518
2-ethyl-2-methyl-5-morpholino-N-(2-morpholinoethyl)-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine
CID 4316226
4,4-dimethyl-8-morpholin-4-yl-N-(2-piperidin-1-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-hexaen-13-amine
CID 11525902
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
1-[3-[(4,4-Dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)amino]propyl]pyrrolidin-2-one
CID 11540543
N-[(2-methoxyphenyl)methyl]-4,4-dimethyl-8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11584000
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-4-ylmethyl)-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-hexaen-13-amine
CID 11626787
4,4-dimethyl-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine
CID 11628421
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-amine
CID 11633996

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
The IUPAC name of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine (CID 4254532) is 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine.
What is the SMILES notation for 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
The canonical SMILES for 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5cccnc5)ncnc4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
The InChIKey is JKGFOIGGPUTHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-24(2)10-16-17(13-32-24)22(30-6-8-31-9-7-30)29-23-18(16)19-20(33-23)21(28-14-27-19)26-12-15-4-3-5-25-11-15/h3-5,11,14H,6-10,12-13H2,1-2H3,(H,26,27,28).
What are the key properties of 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine?
4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine has a molecular weight of 462.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-morpholin-4-yl-N-(pyridin-3-ylmethyl)-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-hexaen-13-amine is sourced from PubChem (CID 4254532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).