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

C21H27N7O2S — CID 134089866

IUPAC14,14-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
SMILESCC1(C)Cc2sc3nc4nnc(N5CCOCC5)nc4c(N4CCNCC4)c3c2CO1
InChIInChI=1S/C21H27N7O2S/c1-21(2)11-14-13(12-30-21)15-17(27-5-3-22-4-6-27)16-18(24-19(15)31-14)25-26-20(23-16)28-7-9-29-10-8-28/h22H,3-12H2,1-2H3
InChIKeyUXVLRQXSVWDISY-UHFFFAOYSA-N
MW441.56 g/mol
LogP1.73
Rot. Bonds2

About 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

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 (PubChem CID 134089866) has the molecular formula C21H27N7O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14,14-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
PubChem CID134089866
Molecular FormulaC21H27N7O2S
Molecular Weight441.56 g/mol
Exact Mass441.19
IUPAC Name14,14-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
SMILESCC1(C)Cc2sc3nc4nnc(N5CCOCC5)nc4c(N4CCNCC4)c3c2CO1
InChIInChI=1S/C21H27N7O2S/c1-21(2)11-14-13(12-30-21)15-17(27-5-3-22-4-6-27)16-18(24-19(15)31-14)25-26-20(23-16)28-7-9-29-10-8-28/h22H,3-12H2,1-2H3
InChIKeyUXVLRQXSVWDISY-UHFFFAOYSA-N
XLogP1.73
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 2029353
4,4,15-trimethyl-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),15-pentaen-13-one
CID 135402533
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-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743
4,4-dimethyl-13-(2-methylpropylsulfanyl)-8-morpholin-4-yl-5-oxa-11-thia-9,16-diaza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12,14,16-hexaene
CID 6985013
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
(3-amino-12,12-dimethyl-8-pyrrolidin-1-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-morpholin-4-ylmethanone
CID 4905090
methyl 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]butanoate
CID 4555974
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
14-(4-chlorophenyl)-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),15-pentaen-13-one
CID 1387916
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)Cc2sc3nc4nnc(N5CCOCC5)nc4c(N4CCNCC4)c3c2CO1.
What is the InChIKey of 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?
The InChIKey is UXVLRQXSVWDISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2S/c1-21(2)11-14-13(12-30-21)15-17(27-5-3-22-4-6-27)16-18(24-19(15)31-14)25-26-20(23-16)28-7-9-29-10-8-28/h22H,3-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 441.56 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134089866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).