4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

C184H203N31O28S5 — CID 162222462

IUPAC4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESC.C.C.C.C.C.C.C.C.CCCCN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2.CCN(CC)CCNS(=O)(=O)c1ccc2c(c1)-c1n[nH]c(=O)c3cccc-2c13.CN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2.CN1CCN(S(=O)(=O)c2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1.O=c1[nH]nc2c3c(cccc13)-c1ccc(S(=O)(=O)NCCN3CCOCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1c-2ccc2ccccc12.O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCCCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1ccc(S(=O)(=O)NCCN3CCCCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1ccc(S(=O)(=O)NCCN3CCOCC3)cc1-2
InChIInChI=1S/C21H22N4O4S.C20H20N4O5S.C20H20N4O4S.C20H22N4O3S.C20H19N3O2.C20H21N3O2.C19H18N4O4S.C18H10N2O2.C17H15N3O2.9CH4/c26-21-15-5-4-6-18-19(15)20(23-24-21)16-13-14(7-8-17(16)29-18)30(27,28)22-9-12-25-10-2-1-3-11-25;25-20-14-2-1-3-17-18(14)19(22-23-20)15-12-13(4-5-16(15)29-17)30(26,27)21-6-7-24-8-10-28-11-9-24;25-20-16-3-1-2-15-14-5-4-13(12-17(14)19(18(15)16)22-23-20)29(26,27)21-6-7-24-8-10-28-11-9-24;1-3-24(4-2)11-10-21-28(26,27)13-8-9-14-15-6-5-7-16-18(15)19(17(14)12-13)22-23-20(16)25;24-20-14-5-4-6-17-18(14)19(21-22-20)15-11-13(7-8-16(15)25-17)12-23-9-2-1-3-10-23;1-3-4-10-23(2)12-13-8-9-16-15(11-13)19-18-14(20(24)22-21-19)6-5-7-17(18)25-16;1-22-7-9-23(10-8-22)28(25,26)12-5-6-15-14(11-12)18-17-13(19(24)21-20-18)3-2-4-16(17)27-15;21-18-12-6-3-7-14-15(12)16(19-20-18)13-9-8-10-4-1-2-5-11(10)17(13)22-14;1-20(2)9-10-6-7-13-12(8-10)16-15-11(17(21)19-18-16)4-3-5-14(15)22-13;;;;;;;;;/h4-8,13,22H,1-3,9-12H2,(H,24,26);1-5,12,21H,6-11H2,(H,23,25);1-5,12,21H,6-11H2,(H,23,25);5-9,12,21H,3-4,10-11H2,1-2H3,(H,23,25);4-8,11H,1-3,9-10,12H2,(H,22,24);5-9,11H,3-4,10,12H2,1-2H3,(H,22,24);2-6,11H,7-10H2,1H3,(H,21,24);1-9H,(H,20,21);3-8H,9H2,1-2H3,(H,19,21);9*1H4
InChIKeyZUHRKCYBIFBTAP-UHFFFAOYSA-N
MW3457.17 g/mol
LogP28.71
Rot. Bonds33

About 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (PubChem CID 162222462) has the molecular formula C184H203N31O28S5 and a molecular weight of 3457.17 g/mol. Its IUPAC name is 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.

Molecular Properties

Compound Name4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
PubChem CID162222462
Molecular FormulaC184H203N31O28S5
Molecular Weight3457.17 g/mol
Exact Mass3454.40
IUPAC Name4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one
SMILESC.C.C.C.C.C.C.C.C.CCCCN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2.CCN(CC)CCNS(=O)(=O)c1ccc2c(c1)-c1n[nH]c(=O)c3cccc-2c13.CN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2.CN1CCN(S(=O)(=O)c2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1.O=c1[nH]nc2c3c(cccc13)-c1ccc(S(=O)(=O)NCCN3CCOCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1c-2ccc2ccccc12.O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCCCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1ccc(S(=O)(=O)NCCN3CCCCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1ccc(S(=O)(=O)NCCN3CCOCC3)cc1-2
InChIInChI=1S/C21H22N4O4S.C20H20N4O5S.C20H20N4O4S.C20H22N4O3S.C20H19N3O2.C20H21N3O2.C19H18N4O4S.C18H10N2O2.C17H15N3O2.9CH4/c26-21-15-5-4-6-18-19(15)20(23-24-21)16-13-14(7-8-17(16)29-18)30(27,28)22-9-12-25-10-2-1-3-11-25;25-20-14-2-1-3-17-18(14)19(22-23-20)15-12-13(4-5-16(15)29-17)30(26,27)21-6-7-24-8-10-28-11-9-24;25-20-16-3-1-2-15-14-5-4-13(12-17(14)19(18(15)16)22-23-20)29(26,27)21-6-7-24-8-10-28-11-9-24;1-3-24(4-2)11-10-21-28(26,27)13-8-9-14-15-6-5-7-16-18(15)19(17(14)12-13)22-23-20(16)25;24-20-14-5-4-6-17-18(14)19(21-22-20)15-11-13(7-8-16(15)25-17)12-23-9-2-1-3-10-23;1-3-4-10-23(2)12-13-8-9-16-15(11-13)19-18-14(20(24)22-21-19)6-5-7-17(18)25-16;1-22-7-9-23(10-8-22)28(25,26)12-5-6-15-14(11-12)18-17-13(19(24)21-20-18)3-2-4-16(17)27-15;21-18-12-6-3-7-14-15(12)16(19-20-18)13-9-8-10-4-1-2-5-11(10)17(13)22-14;1-20(2)9-10-6-7-13-12(8-10)16-15-11(17(21)19-18-16)4-3-5-14(15)22-13;;;;;;;;;/h4-8,13,22H,1-3,9-12H2,(H,24,26);1-5,12,21H,6-11H2,(H,23,25);1-5,12,21H,6-11H2,(H,23,25);5-9,12,21H,3-4,10-11H2,1-2H3,(H,23,25);4-8,11H,1-3,9-10,12H2,(H,22,24);5-9,11H,3-4,10,12H2,1-2H3,(H,22,24);2-6,11H,7-10H2,1H3,(H,21,24);1-9H,(H,20,21);3-8H,9H2,1-2H3,(H,19,21);9*1H4
InChIKeyZUHRKCYBIFBTAP-UHFFFAOYSA-N
XLogP28.71
TPSA742.80 Ų
H-Bond Donors13
H-Bond Acceptors45
Rotatable Bonds33
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003457.17
LogP ≤ 528.71
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1045

Analyze 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The IUPAC name of 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one (CID 162222462) is 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one.
What is the SMILES notation for 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The canonical SMILES for 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is C.C.C.C.C.C.C.C.C.CCCCN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2.CCN(CC)CCNS(=O)(=O)c1ccc2c(c1)-c1n[nH]c(=O)c3cccc-2c13.CN(C)Cc1ccc2c(c1)-c1n[nH]c(=O)c3cccc(c13)O2.CN1CCN(S(=O)(=O)c2ccc3c(c2)-c2n[nH]c(=O)c4cccc(c24)O3)CC1.O=c1[nH]nc2c3c(cccc13)-c1ccc(S(=O)(=O)NCCN3CCOCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1c-2ccc2ccccc12.O=c1[nH]nc2c3c(cccc13)Oc1ccc(CN3CCCCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1ccc(S(=O)(=O)NCCN3CCCCC3)cc1-2.O=c1[nH]nc2c3c(cccc13)Oc1ccc(S(=O)(=O)NCCN3CCOCC3)cc1-2.
What is the InChIKey of 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
The InChIKey is ZUHRKCYBIFBTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S.C20H20N4O5S.C20H20N4O4S.C20H22N4O3S.C20H19N3O2.C20H21N3O2.C19H18N4O4S.C18H10N2O2.C17H15N3O2.9CH4/c26-21-15-5-4-6-18-19(15)20(23-24-21)16-13-14(7-8-17(16)29-18)30(27,28)22-9-12-25-10-2-1-3-11-25;25-20-14-2-1-3-17-18(14)19(22-23-20)15-12-13(4-5-16(15)29-17)30(26,27)21-6-7-24-8-10-28-11-9-24;25-20-16-3-1-2-15-14-5-4-13(12-17(14)19(18(15)16)22-23-20)29(26,27)21-6-7-24-8-10-28-11-9-24;1-3-24(4-2)11-10-21-28(26,27)13-8-9-14-15-6-5-7-16-18(15)19(17(14)12-13)22-23-20(16)25;24-20-14-5-4-6-17-18(14)19(21-22-20)15-11-13(7-8-16(15)25-17)12-23-9-2-1-3-10-23;1-3-4-10-23(2)12-13-8-9-16-15(11-13)19-18-14(20(24)22-21-19)6-5-7-17(18)25-16;1-22-7-9-23(10-8-22)28(25,26)12-5-6-15-14(11-12)18-17-13(19(24)21-20-18)3-2-4-16(17)27-15;21-18-12-6-3-7-14-15(12)16(19-20-18)13-9-8-10-4-1-2-5-11(10)17(13)22-14;1-20(2)9-10-6-7-13-12(8-10)16-15-11(17(21)19-18-16)4-3-5-14(15)22-13;;;;;;;;;/h4-8,13,22H,1-3,9-12H2,(H,24,26);1-5,12,21H,6-11H2,(H,23,25);1-5,12,21H,6-11H2,(H,23,25);5-9,12,21H,3-4,10-11H2,1-2H3,(H,23,25);4-8,11H,1-3,9-10,12H2,(H,22,24);5-9,11H,3-4,10,12H2,1-2H3,(H,22,24);2-6,11H,7-10H2,1H3,(H,21,24);1-9H,(H,20,21);3-8H,9H2,1-2H3,(H,19,21);9*1H4.
What are the key properties of 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one?
4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one has a molecular weight of 3457.17 g/mol, XLogP of 28.71, 33 rotatable bonds, 13 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)amino]methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-[2-(diethylamino)ethyl]-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;4-[(dimethylamino)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;methane;4-(4-methylpiperazin-1-yl)sulfonyl-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one;N-(2-morpholin-4-ylethyl)-4-oxo-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10(15),11,13-heptaene-13-sulfonamide;N-(2-morpholin-4-ylethyl)-14-oxo-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;12-oxa-19,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21)-nonaen-18-one;14-oxo-N-(2-piperidin-1-ylethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaene-4-sulfonamide;4-(piperidin-1-ylmethyl)-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one is sourced from PubChem (CID 162222462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).