6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

C22H28N6O2S — CID 56694726

IUPAC6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCC1(C)Cc2c(nc3sc4c(N5CCNCC5)ncnc4c3c2N2CCOCC2)CO1
InChIInChI=1S/C22H28N6O2S/c1-22(2)11-14-15(12-30-22)26-21-16(18(14)27-7-9-29-10-8-27)17-19(31-21)20(25-13-24-17)28-5-3-23-4-6-28/h13,23H,3-12H2,1-2H3
InChIKeyKNDQUBWEVPLKLS-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.34
Rot. Bonds2

About 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene

6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (PubChem CID 56694726) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.

Molecular Properties

Compound Name6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
PubChem CID56694726
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
SMILESCC1(C)Cc2c(nc3sc4c(N5CCNCC5)ncnc4c3c2N2CCOCC2)CO1
InChIInChI=1S/C22H28N6O2S/c1-22(2)11-14-15(12-30-22)26-21-16(18(14)27-7-9-29-10-8-27)17-19(31-21)20(25-13-24-17)28-5-3-23-4-6-28/h13,23H,3-12H2,1-2H3
InChIKeyKNDQUBWEVPLKLS-UHFFFAOYSA-N
XLogP2.34
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(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)ethane-1,2-diamine
CID 3301343
14,14-dimethyl-6-morpholin-4-yl-9-piperazin-1-yl-13-oxa-17-thia-2,4,5,7-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11(16)-hexaene
CID 134089866
(2R)-1-[(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)-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 6357207
N,4,4-trimethyl-8-morpholin-4-yl-N-phenyl-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 1266281
(2R)-1-[(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]propan-2-ol
CID 28910256
2-[(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)sulfanyl]-N,N-diethylethanamine
CID 4653170
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-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 1002006
13-(4-ethylpiperazin-4-ium-1-yl)-4,4-dimethyl-8-propan-2-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-hexaene
CID 7011158
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
ethyl (2R)-2-[(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)sulfanyl]propanoate
CID 1244912
4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-14,16-diaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 7358493
13-(4-ethylpiperazin-1-yl)-8-(furan-2-yl)-4,4-dimethyl-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
CID 4545677

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The IUPAC name of 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene (CID 56694726) is 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene.
What is the SMILES notation for 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The canonical SMILES for 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is CC1(C)Cc2c(nc3sc4c(N5CCNCC5)ncnc4c3c2N2CCOCC2)CO1.
What is the InChIKey of 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
The InChIKey is KNDQUBWEVPLKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-22(2)11-14-15(12-30-22)26-21-16(18(14)27-7-9-29-10-8-27)17-19(31-21)20(25-13-24-17)28-5-3-23-4-6-28/h13,23H,3-12H2,1-2H3.
What are the key properties of 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene?
6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene has a molecular weight of 440.57 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-9-morpholin-4-yl-15-piperazin-1-yl-5-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene is sourced from PubChem (CID 56694726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).