20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

C139H157N31O23S6 — CID 159089909

IUPAC20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESCN1CCOCCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.Cn1cc2c(n1)C(=O)CCCCOCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCCOCCCc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCOCCCCc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/2C25H29N5O4S.C24H28N6O4S.C23H25N5O5S.2C21H23N5O3S/c31-22-5-1-2-10-33-11-3-4-18-14-17(6-9-26-18)25-28-21(16-35-25)24(32)27-20-15-30(29-23(20)22)19-7-12-34-13-8-19;31-22-5-3-11-33-10-2-1-4-18-14-17(6-9-26-18)25-28-21(16-35-25)24(32)27-20-15-30(29-23(20)22)19-7-12-34-13-8-19;1-29-8-12-33-9-2-3-20(31)22-18(14-30(28-22)17-5-10-34-11-6-17)26-23(32)19-15-35-24(27-19)16-4-7-25-21(29)13-16;29-19-2-1-7-31-10-11-33-20-12-15(3-6-24-20)23-26-18(14-34-23)22(30)25-17-13-28(27-21(17)19)16-4-8-32-9-5-16;1-26-12-16-19(25-26)18(27)6-2-3-9-29-10-4-5-15-11-14(7-8-22-15)21-24-17(13-30-21)20(28)23-16;1-26-12-16-19(25-26)18(27)6-4-10-29-9-3-2-5-15-11-14(7-8-22-15)21-24-17(13-30-21)20(28)23-16/h2*6,9,14-16,19H,1-5,7-8,10-13H2,(H,27,32);4,7,13-15,17H,2-3,5-6,8-12H2,1H3,(H,26,32);3,6,12-14,16H,1-2,4-5,7-11H2,(H,25,30);2*7-8,11-13H,2-6,9-10H2,1H3,(H,23,28)
InChIKeyKBXTUXDRSRLWEU-UHFFFAOYSA-N
MW2822.38 g/mol
LogP22.47
Rot. Bonds4

About 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (PubChem CID 159089909) has the molecular formula C139H157N31O23S6 and a molecular weight of 2822.38 g/mol. Its IUPAC name is 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.

Molecular Properties

Compound Name20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
PubChem CID159089909
Molecular FormulaC139H157N31O23S6
Molecular Weight2822.38 g/mol
Exact Mass2820.04
IUPAC Name20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESCN1CCOCCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.Cn1cc2c(n1)C(=O)CCCCOCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCCOCCCc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCOCCCCc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/2C25H29N5O4S.C24H28N6O4S.C23H25N5O5S.2C21H23N5O3S/c31-22-5-1-2-10-33-11-3-4-18-14-17(6-9-26-18)25-28-21(16-35-25)24(32)27-20-15-30(29-23(20)22)19-7-12-34-13-8-19;31-22-5-3-11-33-10-2-1-4-18-14-17(6-9-26-18)25-28-21(16-35-25)24(32)27-20-15-30(29-23(20)22)19-7-12-34-13-8-19;1-29-8-12-33-9-2-3-20(31)22-18(14-30(28-22)17-5-10-34-11-6-17)26-23(32)19-15-35-24(27-19)16-4-7-25-21(29)13-16;29-19-2-1-7-31-10-11-33-20-12-15(3-6-24-20)23-26-18(14-34-23)22(30)25-17-13-28(27-21(17)19)16-4-8-32-9-5-16;1-26-12-16-19(25-26)18(27)6-2-3-9-29-10-4-5-15-11-14(7-8-22-15)21-24-17(13-30-21)20(28)23-16;1-26-12-16-19(25-26)18(27)6-4-10-29-9-3-2-5-15-11-14(7-8-22-15)21-24-17(13-30-21)20(28)23-16/h2*6,9,14-16,19H,1-5,7-8,10-13H2,(H,27,32);4,7,13-15,17H,2-3,5-6,8-12H2,1H3,(H,26,32);3,6,12-14,16H,1-2,4-5,7-11H2,(H,25,30);2*7-8,11-13H,2-6,9-10H2,1H3,(H,23,28)
InChIKeyKBXTUXDRSRLWEU-UHFFFAOYSA-N
XLogP22.47
TPSA643.39 Ų
H-Bond Donors6
H-Bond Acceptors54
Rotatable Bonds4
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002822.38
LogP ≤ 522.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1054

Analyze 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 140310477
bis(2-cyclopropyloxy-5-methyl-N-propan-2-ylpyridin-3-amine);2-(1,1-difluoroethyl)-N-propan-2-ylpyridin-3-amine;1-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-3-(2-methylpropyl)pyridin-2-one;1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-methylpropyl)pyridin-2-one;2-(2-methoxyethoxy)-5-methyl-3-(2-methylpropyl)pyridine;2-methoxy-5-methyl-N-propan-2-ylpyridin-3-amine;6-methyl-4-(2-methylpropyl)-2-(1-methylpyrazol-4-yl)pyridazin-3-one;5-methyl-3-(2-methylpropyl)-1-(1-methylpyrazol-3-yl)pyridin-2-one;bis(5-methyl-N-propan-2-yl-2-propan-2-yloxypyridin-3-amine);3-(2-methylpropyl)-1-(1,4,5-trimethylpyrazol-3-yl)pyridin-2-one
CID 157423394
1-benzofuran;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrazin-2-amine;2,3-dimethylpyridine;3,5-dimethylpyridine;N,N-dimethylpyrimidin-2-amine;2,4-dimethyl-1,3-thiazole;2-ethyl-6-methoxypyridine;N-ethyl-N-methyl-1,3-thiazol-2-amine;2-fluoro-3-methylpyridine;2-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;tris(3-methylpyridine);4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-propylpyrazole;1H-pyrido[3,4-b][1,4]thiazine;2-pyrrolidin-1-yl-1,3-thiazole;3-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine
CID 157457452
CID 158736564
CID 158736564
8-amino-N-ethyl-N-(2-methoxyethyl)-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;[8-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(3-methylpiperidin-1-yl)methanone;[8-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-thiomorpholin-4-ylmethanone;8-amino-N-methyl-2-(5-methylfuran-2-yl)-N-propyl-[1,2,4]triazolo[1,5-a]pyridine-6-carboxamide;[4-amino-2-(5-methylthiophen-2-yl)pyrazolo[1,5-a]pyridin-6-yl]-pyrrolidin-1-ylmethanone;[8-amino-2-(5-methylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone;[8-amino-2-(5-methylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(2-methylpyrrolidin-1-yl)methanone;[8-amino-2-(5-methylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-piperidin-1-ylmethanone
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tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
CID 157206636
N,N-dimethyl-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide;N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide;N-methyl-2-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,3-thiazole-4-carboxamide;N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole-3-carboxamide;N-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide;N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
CID 157318677
6-cyclopenta-1,4-dien-1-yl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-morpholin-4-ylpyridine-3-carboxamide;1-cyclopenta-1,3-dien-1-yl-3-(furan-2-yl)-N-(1,3-thiazol-2-yl)pyrazole-5-carboxamide;1-(2,4-diphenyl-1,3-thiazol-5-yl)-4-morpholin-4-ylbutan-1-one;4-morpholin-4-yl-N-phenyl-2-piperidin-1-yl-1,3-thiazole-5-carbothioamide;1-phenyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-3-pyridin-3-ylpyrazole-4-carboxamide
CID 157416788
11-Methyl-18,21-dioxa-3,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2,4,6(27),9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-4,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-5,8,11,12,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18,21-dioxa-8,11,12,23-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione;11-methyl-18-oxa-8,11,12,21,23-pentazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,9,12,22,24-octaene-7,14-dione
CID 157487578
2,5-dimethyl-6,7-dihydro-4H-furo[3,2-c]pyridine;2,6-dimethyl-5,7-dihydro-4H-furo[2,3-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,6-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine;2,6-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine;2,5-dimethyl-6,7-dihydro-4H-triazolo[4,5-c]pyridine;2,6-dimethyl-1,3,4,7-tetrahydrocyclopenta[c]pyridine;2,5-dimethyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine;2,5-dimethyl-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridine;2,5-dimethyl-3,4,6,7-tetrahydropyrrolo[3,2-c]pyridine
CID 157496994
4-butyl-N,N-dimethyl-2-(methylamino)-1,3-thiazole-5-carboxamide;N,6-dimethylpyridin-2-amine;ethyl 2-ethyl-6-methylpyridine-4-carboxylate;ethyl 2-ethylpyridine-4-carboxylate;ethyl 5-(methylamino)-1,3,4-thiadiazole-2-carboxylate;ethyl 1-methyl-3-(methylamino)pyrazole-5-carboxylate;4-methoxy-N-methylpyridin-2-amine;methyl 1-ethyl-4-(methylamino)pyrrole-2-carboxylate;methyl 1-methyl-4-(methylamino)pyrrole-2-carboxylate;N-methylpyridin-3-amine
CID 157530274
bis(5-cyclopenta-1,4-dien-1-yl-2-methyl-1,3-oxazole);5-(furan-2-yl)-2-methyl-1,3-oxazole;methane;2-methyl-5-(1-methylpyrrol-2-yl)-1,3-oxazole;(Z)-2-[1-(2-methyl-1,3-oxazol-5-yl)ethylideneamino]ethenamine;2-(2-methyl-1,3-oxazol-5-yl)-1,3,4-oxadiazole;2-methyl-5-(1,3-oxazol-2-yl)-1,3-oxazole;2-methyl-5-(1,3-oxazol-5-yl)-1,3-oxazole;tris(2-methyl-5-phenyl-1,3-oxazole);2-methyl-5-pyrazin-2-yl-1,3-oxazole;tris(2-methyl-5-pyridin-2-yl-1,3-oxazole);2-methyl-5-pyrimidin-2-yl-1,3-oxazole;2-methyl-5-(1,3-thiazol-2-yl)-1,3-oxazole;2-methyl-5-thiophen-2-yl-1,3-oxazole
CID 157628141

Frequently Asked Questions

What is the IUPAC name of 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The IUPAC name of 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (CID 159089909) is 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.
What is the SMILES notation for 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The canonical SMILES for 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is CN1CCOCCCC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.Cn1cc2c(n1)C(=O)CCCCOCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.Cn1cc2c(n1)C(=O)CCCOCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCCOCCCc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCOCCCCc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The InChIKey is KBXTUXDRSRLWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H29N5O4S.C24H28N6O4S.C23H25N5O5S.2C21H23N5O3S/c31-22-5-1-2-10-33-11-3-4-18-14-17(6-9-26-18)25-28-21(16-35-25)24(32)27-20-15-30(29-23(20)22)19-7-12-34-13-8-19;31-22-5-3-11-33-10-2-1-4-18-14-17(6-9-26-18)25-28-21(16-35-25)24(32)27-20-15-30(29-23(20)22)19-7-12-34-13-8-19;1-29-8-12-33-9-2-3-20(31)22-18(14-30(28-22)17-5-10-34-11-6-17)26-23(32)19-15-35-24(27-19)16-4-7-25-21(29)13-16;29-19-2-1-7-31-10-11-33-20-12-15(3-6-24-20)23-26-18(14-34-23)22(30)25-17-13-28(27-21(17)19)16-4-8-32-9-5-16;1-26-12-16-19(25-26)18(27)6-2-3-9-29-10-4-5-15-11-14(7-8-22-15)21-24-17(13-30-21)20(28)23-16;1-26-12-16-19(25-26)18(27)6-4-10-29-9-3-2-5-15-11-14(7-8-22-15)21-24-17(13-30-21)20(28)23-16/h2*6,9,14-16,19H,1-5,7-8,10-13H2,(H,27,32);4,7,13-15,17H,2-3,5-6,8-12H2,1H3,(H,26,32);3,6,12-14,16H,1-2,4-5,7-11H2,(H,25,30);2*7-8,11-13H,2-6,9-10H2,1H3,(H,23,28).
What are the key properties of 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione has a molecular weight of 2822.38 g/mol, XLogP of 22.47, 4 rotatable bonds, 6 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-10-(oxan-4-yl)-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-methyl-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-methyl-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[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)-17-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione;10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,23,27-pentazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is sourced from PubChem (CID 159089909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).