10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C113H134N34O15S5 — CID 158863397

IUPAC10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCCCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(CCN3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(CCN3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C26H33N7O3S.C25H31N7O4S.C23H27N7O3S.C20H22N6O3S.C19H21N7O2S/c1-31-13-15-36-14-5-6-22(34)24-20(17-33(30-24)12-11-32-9-3-2-4-10-32)28-25(35)21-18-37-26(29-21)19-7-8-27-23(31)16-19;1-30-8-12-35-11-2-3-21(33)23-19(16-32(29-23)7-6-31-9-13-36-14-10-31)27-24(34)20-17-37-25(28-20)18-4-5-26-22(30)15-18;1-29-9-3-2-7-25-22(32)20-17(13-30(28-20)16-5-10-33-11-6-16)26-21(31)18-14-34-23(27-18)15-4-8-24-19(29)12-15;1-25-7-9-29-8-3-4-16(27)18-14(11-26(2)24-18)22-19(28)15-12-30-20(23-15)13-5-6-21-17(25)10-13;1-25-8-4-3-6-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-29-19(23-14)12-5-7-20-15(25)9-12/h7-8,16-18H,2-6,9-15H2,1H3,(H,28,35);4-5,15-17H,2-3,6-14H2,1H3,(H,27,34);4,8,12-14,16H,2-3,5-7,9-11H2,1H3,(H,25,32)(H,26,31);5-6,10-12H,3-4,7-9H2,1-2H3,(H,22,28);5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyJAXSKSJNQPQFSG-UHFFFAOYSA-N
MW2368.87 g/mol
LogP13.72
Rot. Bonds7

About 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 158863397) has the molecular formula C113H134N34O15S5 and a molecular weight of 2368.87 g/mol. Its IUPAC name is 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID158863397
Molecular FormulaC113H134N34O15S5
Molecular Weight2368.87 g/mol
Exact Mass2366.94
IUPAC Name10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCCCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(CCN3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(CCN3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C26H33N7O3S.C25H31N7O4S.C23H27N7O3S.C20H22N6O3S.C19H21N7O2S/c1-31-13-15-36-14-5-6-22(34)24-20(17-33(30-24)12-11-32-9-3-2-4-10-32)28-25(35)21-18-37-26(29-21)19-7-8-27-23(31)16-19;1-30-8-12-35-11-2-3-21(33)23-19(16-32(29-23)7-6-31-9-13-36-14-10-31)27-24(34)20-17-37-25(28-20)18-4-5-26-22(30)15-18;1-29-9-3-2-7-25-22(32)20-17(13-30(28-20)16-5-10-33-11-6-16)26-21(31)18-14-34-23(27-18)15-4-8-24-19(29)12-15;1-25-7-9-29-8-3-4-16(27)18-14(11-26(2)24-18)22-19(28)15-12-30-20(23-15)13-5-6-21-17(25)10-13;1-25-8-4-3-6-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-29-19(23-14)12-5-7-20-15(25)9-12/h7-8,16-18H,2-6,9-15H2,1H3,(H,28,35);4-5,15-17H,2-3,6-14H2,1H3,(H,27,34);4,8,12-14,16H,2-3,5-7,9-11H2,1H3,(H,25,32)(H,26,31);5-6,10-12H,3-4,7-9H2,1-2H3,(H,22,28);5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,28)(H,22,27)
InChIKeyJAXSKSJNQPQFSG-UHFFFAOYSA-N
XLogP13.72
TPSA541.74 Ų
H-Bond Donors7
H-Bond Acceptors47
Rotatable Bonds7
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002368.87
LogP ≤ 513.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1047

Analyze 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Launch Full Analysis

Related Compounds

US9617282, Example 219
CID 90431412
20-Methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 147983222
10-[2-(Dimethylamino)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 148313876
20-Methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 148389171
11-[2-(4-Methylpiperazin-1-yl)ethyl]-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione
CID 149370056
Tert-butyl 4-[2-(6,13-dioxo-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)ethyl]piperazine-1-carboxylate
CID 149392631
10-(2-Morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 153256496
10-Methyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 157580822
10,20-Dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 157644716
10-Methyl-17-oxa-4-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2,5(26),8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13,18-trione
CID 157649528
17-(3-Aminopropanoyl)-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;ethyl 3-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]propanoate;3-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]propanamide;3-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]propanoic acid
CID 157689561
17-acetyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;tert-butyl N-[3-[10-(oxan-4-yl)-6,13-dioxo-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-17-yl]-3-oxopropyl]carbamate;17-methyl-10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,17,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 157827783

Frequently Asked Questions

What is the IUPAC name of 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 158863397) is 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCCCNC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCCCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(C)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(CCN3CCCCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.CN1CCOCCCC(=O)c2nn(CCN3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.
What is the InChIKey of 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is JAXSKSJNQPQFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S.C25H31N7O4S.C23H27N7O3S.C20H22N6O3S.C19H21N7O2S/c1-31-13-15-36-14-5-6-22(34)24-20(17-33(30-24)12-11-32-9-3-2-4-10-32)28-25(35)21-18-37-26(29-21)19-7-8-27-23(31)16-19;1-30-8-12-35-11-2-3-21(33)23-19(16-32(29-23)7-6-31-9-13-36-14-10-31)27-24(34)20-17-37-25(28-20)18-4-5-26-22(30)15-18;1-29-9-3-2-7-25-22(32)20-17(13-30(28-20)16-5-10-33-11-6-16)26-21(31)18-14-34-23(27-18)15-4-8-24-19(29)12-15;1-25-7-9-29-8-3-4-16(27)18-14(11-26(2)24-18)22-19(28)15-12-30-20(23-15)13-5-6-21-17(25)10-13;1-25-8-4-3-6-21-18(28)16-13(10-26(2)24-16)22-17(27)14-11-29-19(23-14)12-5-7-20-15(25)9-12/h7-8,16-18H,2-6,9-15H2,1H3,(H,28,35);4-5,15-17H,2-3,6-14H2,1H3,(H,27,34);4,8,12-14,16H,2-3,5-7,9-11H2,1H3,(H,25,32)(H,26,31);5-6,10-12H,3-4,7-9H2,1-2H3,(H,22,28);5,7,9-11H,3-4,6,8H2,1-2H3,(H,21,28)(H,22,27).
What are the key properties of 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 2368.87 g/mol, XLogP of 13.72, 7 rotatable bonds, 7 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 10,20-dimethyl-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10,19-dimethyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-morpholin-4-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;19-methyl-10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;20-methyl-10-(2-piperidin-1-ylethyl)-17-oxa-3-thia-7,10,11,20,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 158863397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).