17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione

C84H77N27O14 — CID 157356209

IUPAC17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione
SMILESCn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H19N7O3.C22H20N8O3.C20H20N6O4.C19H18N6O4/c1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19;1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18;1-25-12-15-18(24-25)20(29)21-8-3-9-30-16-6-7-17(27)26(23-16)11-13-4-2-5-14(10-13)19(28)22-15;1-24-11-14-17(23-24)19(28)20-7-8-29-15-5-6-16(26)25(22-15)10-12-3-2-4-13(9-12)18(27)21-14/h2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32);2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32);2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,29)(H,22,28);2-6,9,11H,7-8,10H2,1H3,(H,20,28)(H,21,27)
InChIKeyBICMYVFPPMAJJP-UHFFFAOYSA-N
MW1688.71 g/mol
LogP3.66
Rot. Bonds

About 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione

17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione (PubChem CID 157356209) has the molecular formula C84H77N27O14 and a molecular weight of 1688.71 g/mol. Its IUPAC name is 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione.

Molecular Properties

Compound Name17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione
PubChem CID157356209
Molecular FormulaC84H77N27O14
Molecular Weight1688.71 g/mol
Exact Mass1687.61
IUPAC Name17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione
SMILESCn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H19N7O3.C22H20N8O3.C20H20N6O4.C19H18N6O4/c1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19;1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18;1-25-12-15-18(24-25)20(29)21-8-3-9-30-16-6-7-17(27)26(23-16)11-13-4-2-5-14(10-13)19(28)22-15;1-24-11-14-17(23-24)19(28)20-7-8-29-15-5-6-16(26)25(22-15)10-12-3-2-4-13(9-12)18(27)21-14/h2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32);2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32);2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,29)(H,22,28);2-6,9,11H,7-8,10H2,1H3,(H,20,28)(H,21,27)
InChIKeyBICMYVFPPMAJJP-UHFFFAOYSA-N
XLogP3.66
TPSA492.81 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001688.71
LogP ≤ 53.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Analyze 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione with MolForge

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Related Compounds

4-[[3-[1-(2-chloroethyl)pyrazol-4-yl]benzoyl]amino]-1-methyl-N-(morpholin-2-ylmethyl)pyrazole-3-carboxamide;20-methyl-8,13-dioxa-4,5,10,16,19,20,23-heptazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21-heptazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione
CID 157136418
2-methyl-N-[2-methyl-4-[(2-methylanilino)methyl]phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-[(2-methylphenyl)carbamoyl]phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-[(Z)-2-(2-methylphenyl)ethenyl]phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-[2-(2-methylphenyl)ethyl]phenyl]pyrazole-3-carboxamide;2-methyl-N-[2-methyl-4-[2-(2-methylphenyl)-2-oxoethyl]phenyl]pyrazole-3-carboxamide;6-methyl-N-(2-methylphenyl)-5-[(2-methylpyrazole-3-carbonyl)amino]pyridine-2-carboxamide
CID 157150939
Dilithium;4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[1-(2-aminoethyl)pyrazol-4-yl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;oxolan-2-ol;hydroxide
CID 157168074
Dilithium;4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;methane;methyl 4-[[3-[[3-[5-(aminomethyl)-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]-1-methylpyrazole-3-carboxylate;17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;2-methyloxolane;hydroxide
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16-[1-(2-Hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;26-hydroxy-6-methyl-22-oxa-2,5,6,9,18,19,24,30-octazapentacyclo[22.2.2.111,15.116,19.04,8]triaconta-4,7,11,13,15(30),16(29),17-heptaene-3,10,23-trione;15-(oxan-4-yl)-8-oxa-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
CID 157735621
N-[2-(dimethylamino)ethyl]-5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(3-morpholin-4-ylpropyl)pyrazolo[1,5-a]pyridine-3-carboxamide;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 158104399
16-Methyl-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;15-methyl-4,5,11,14,15,18,24-heptazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;14-methyl-4,5,10,13,14,17,23-heptazatetracyclo[17.3.1.12,5.012,16]tetracosa-1(23),2(24),3,12,15,19,21-heptaene-11,18-dione;16-methyl-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 158162979
16-[1-[2-(Dimethylamino)ethyl]piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-[1-(2-hydroxyethyl)piperidin-4-yl]-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;16-(oxan-4-yl)-4,5,12,15,16,19-hexazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
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5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(2-methylpyrazol-3-yl)indolizine-7-carboxamide;5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-phenylindolizine-7-carboxamide;5-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-phenylindolizine-7-carboxamide;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-(1-morpholin-4-ylethyl)-1-phenylindolizine-7-carboxamide
CID 158686903
12-Tert-butyl-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;18-hydroxy-12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-(oxan-4-yl)-20-oxa-1,9,12,13,16,25,26-heptazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione
CID 158897599
8,16-Dimethyl-4,5,8,12,15,16,19,25-octazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione;8,15-dimethyl-4,5,8,11,14,15,18,24-octazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione;17-methyl-4,5,8,13,16,17,20,26-octazapentacyclo[20.3.1.12,5.18,11.015,19]octacosa-1(26),2(28),3,15,18,22,24-heptaene-14,21-dione;16-(oxan-4-yl)-4,5,12,15,16,19,25-heptazatetracyclo[19.3.1.12,5.014,18]hexacosa-1(25),2(26),3,14,17,21,23-heptaene-13,20-dione
CID 158999189
10,17-Dimethyl-8-oxa-4,5,10,13,16,17,20,26-octazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,15,18,22,24-heptaene-9,14,21-trione;20-methyl-8,13-dioxa-4,5,10,16,19,20,23,29-octazapentacyclo[23.3.1.12,5.110,14.018,22]hentriaconta-1(29),2(31),3,18,21,25,27-heptaene-9,17,24-trione;18-methyl-11-oxa-4,5,8,14,17,18,21,27-octazapentacyclo[21.3.1.12,5.18,12.016,20]nonacosa-1(27),2(29),3,16,19,23,25-heptaene-15,22-dione;15-(oxan-4-yl)-4,5,11,14,15,18-hexazatetracyclo[18.3.1.12,5.013,17]pentacosa-1(24),2(25),3,13,16,20,22-heptaene-12,19-dione
CID 159233501

Frequently Asked Questions

What is the IUPAC name of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione?
The IUPAC name of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione (CID 157356209) is 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione.
What is the SMILES notation for 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione?
The canonical SMILES for 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione is Cn1cc2c(n1)C(=O)NCCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCOc1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCCn1cc(cn1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione?
The InChIKey is BICMYVFPPMAJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3.C22H20N8O3.C20H20N6O4.C19H18N6O4/c1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19;1-28-13-18-20(27-28)22(33)23-7-8-29-12-16(10-24-29)17-5-6-19(31)30(26-17)11-14-3-2-4-15(9-14)21(32)25-18;1-25-12-15-18(24-25)20(29)21-8-3-9-30-16-6-7-17(27)26(23-16)11-13-4-2-5-14(10-13)19(28)22-15;1-24-11-14-17(23-24)19(28)20-7-8-29-15-5-6-16(26)25(22-15)10-12-3-2-4-13(9-12)18(27)21-14/h2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32);2-6,9-10,12-13H,7-8,11H2,1H3,(H,23,33)(H,25,32);2,4-7,10,12H,3,8-9,11H2,1H3,(H,21,29)(H,22,28);2-6,9,11H,7-8,10H2,1H3,(H,20,28)(H,21,27).
What are the key properties of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione?
17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione has a molecular weight of 1688.71 g/mol, XLogP of 3.66, 0 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione;12-methyl-4,5,8,11,12,15,23,27-octazapentacyclo[21.3.1.12,5.117,21.010,14]nonacosa-1(27),2(29),3,10,13,17,19,21(28),25-nonaene-9,16,24-trione;12-methyl-20-oxa-1,9,12,13,16,25-hexazatetracyclo[19.3.1.13,7.010,14]hexacosa-3(26),4,6,10,13,21(25),22-heptaene-8,15,24-trione;12-methyl-19-oxa-1,9,12,13,16,24-hexazatetracyclo[18.3.1.13,7.010,14]pentacosa-3(25),4,6,10,13,20(24),21-heptaene-8,15,23-trione is sourced from PubChem (CID 157356209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).