(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene

C22H24N6OS — CID 178184967

IUPAC(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
SMILESCc1snc2c1/C=C/c1[nH]nc3ccc(cc13)-c1cnn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C22H24N6OS/c1-13-11-27(3)12-21-16(14(2)30-26-21)6-8-20-17-9-15(5-7-19(17)24-25-20)18-10-23-28(4)22(18)29-13/h5-10,13H,11-12H2,1-4H3,(H,24,25)/b8-6+/t13-/m0/s1
InChIKeyPXJWSIJTRLGUPF-CFNZNRNTSA-N
MW420.54 g/mol
LogP4.11
Rot. Bonds

About (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene

(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene (PubChem CID 178184967) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene.

Molecular Properties

Compound Name(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
PubChem CID178184967
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
SMILESCc1snc2c1/C=C/c1[nH]nc3ccc(cc13)-c1cnn(C)c1O[C@@H](C)CN(C)C2
InChIInChI=1S/C22H24N6OS/c1-13-11-27(3)12-21-16(14(2)30-26-21)6-8-20-17-9-15(5-7-19(17)24-25-20)18-10-23-28(4)22(18)29-13/h5-10,13H,11-12H2,1-4H3,(H,24,25)/b8-6+/t13-/m0/s1
InChIKeyPXJWSIJTRLGUPF-CFNZNRNTSA-N
XLogP4.11
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene with MolForge

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Related Compounds

(17E)-5,8,10,15-tetramethyl-14-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617864
(8S,17E)-5,8,10,15-tetramethyl-14-(2-morpholin-4-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617669
2-methyl-4-[(8S,17E)-5,8,10,15-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]butan-2-ol
CID 170447212
(8S,17E)-10-ethyl-5,8,14,15-tetramethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170617884
(17E)-5,8,10,13-tetramethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 170618156
(8S,17E)-5,8,15-trimethyl-7,10,14-trioxa-4,5,13,20,21-pentazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene
CID 170618112
(8S,18E)-15-ethoxy-5,8,10-trimethyl-7-oxa-4,5,10,16,21,22-hexazapentacyclo[18.5.2.02,6.012,17.023,27]heptacosa-1(26),2(6),3,12(17),13,15,18,20(27),22,24-decaene
CID 170448297
2-[(17E)-5,8,10-trimethyl-15-(1-methylsulfanylazetidin-3-yl)oxy-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaen-13-yl]ethyl hypofluorite
CID 170618345
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099
(17E)-5,15-dimethyl-7,10,13-trioxa-4,5,20,21-tetrazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 178184969
(17E)-5,10-dimethyl-15-propan-2-yloxy-13-propyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene-8-carbonitrile
CID 170617953
2-[(8S,12S,20E)-18-ethoxy-5,10,13-trimethyl-7-oxa-4,5,10,13,16,17,23,24-octazahexacyclo[20.5.2.02,6.08,12.015,19.025,29]nonacosa-1(28),2(6),3,15(19),17,20,22(29),24,26-nonaen-16-yl]ethanol
CID 170450082

Frequently Asked Questions

What is the IUPAC name of (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The IUPAC name of (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene (CID 178184967) is (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene.
What is the SMILES notation for (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The canonical SMILES for (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene is Cc1snc2c1/C=C/c1[nH]nc3ccc(cc13)-c1cnn(C)c1O[C@@H](C)CN(C)C2.
What is the InChIKey of (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
The InChIKey is PXJWSIJTRLGUPF-CFNZNRNTSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-13-11-27(3)12-21-16(14(2)30-26-21)6-8-20-17-9-15(5-7-19(17)24-25-20)18-10-23-28(4)22(18)29-13/h5-10,13H,11-12H2,1-4H3,(H,24,25)/b8-6+/t13-/m0/s1.
What are the key properties of (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene?
(8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene has a molecular weight of 420.54 g/mol, XLogP of 4.11, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,17E)-5,8,10,15-tetramethyl-7-oxa-14-thia-4,5,10,13,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaene is sourced from PubChem (CID 178184967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).