(E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

C164H183N25O3S — CID 172960102

IUPAC(E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
SMILESCCC/C(=N\OC)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32.CC[C@@]12C=C(c3cc(C)no3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccn(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccnn3C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccno3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3cn4ccc(C)cc4n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3csc(N)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C27H28N4.C24H31N3O.2C23H26N4.C23H25N3O.C22H24N4S.C22H23N3O/c1-3-27-11-6-12-29-14-10-20-19-7-4-5-8-22(19)31(25(20)26(27)29)23(16-27)21-17-30-13-9-18(2)15-24(30)28-21;1-4-9-19(25-28-3)21-16-24(5-2)13-8-14-26-15-12-18-17-10-6-7-11-20(17)27(21)22(18)23(24)26;1-3-23-11-6-13-26-14-10-17-16-7-4-5-8-18(16)27(21(17)22(23)26)20(15-23)19-9-12-24-25(19)2;1-3-23-11-6-12-26-14-9-17-16-7-4-5-8-19(16)27(21(17)22(23)26)20(15-23)18-10-13-25(2)24-18;1-3-23-10-6-11-25-12-9-17-16-7-4-5-8-18(16)26(21(17)22(23)25)19(14-23)20-13-15(2)24-27-20;1-2-22-9-5-10-25-11-8-15-14-6-3-4-7-17(14)26(19(15)20(22)25)18(12-22)16-13-27-21(23)24-16;1-2-22-10-5-12-24-13-9-16-15-6-3-4-7-17(15)25(20(16)21(22)24)18(14-22)19-8-11-23-26-19/h4-5,7-9,13,15-17,26H,3,6,10-12,14H2,1-2H3;6-7,10-11,16,23H,4-5,8-9,12-15H2,1-3H3;4-5,7-9,12,15,22H,3,6,10-11,13-14H2,1-2H3;4-5,7-8,10,13,15,22H,3,6,9,11-12,14H2,1-2H3;4-5,7-8,13-14,22H,3,6,9-12H2,1-2H3;3-4,6-7,12-13,20H,2,5,8-11H2,1H3,(H2,23,24);3-4,6-8,11,14,21H,2,5,9-10,12-13H2,1H3/b;25-19+;;;;;/t26-,27+;23-,24+;3*22-,23+;20-,22+;21-,22+/m1111111/s1
InChIKeyXDJFLYWKOGDYCF-XTEAMZODSA-N
MW2584.51 g/mol
LogP33.93
Rot. Bonds17

About (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene

(E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene (PubChem CID 172960102) has the molecular formula C164H183N25O3S and a molecular weight of 2584.51 g/mol. Its IUPAC name is (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene.

Molecular Properties

Compound Name(E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
PubChem CID172960102
Molecular FormulaC164H183N25O3S
Molecular Weight2584.51 g/mol
Exact Mass2582.47
IUPAC Name(E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
SMILESCCC/C(=N\OC)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32.CC[C@@]12C=C(c3cc(C)no3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccn(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccnn3C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccno3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3cn4ccc(C)cc4n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3csc(N)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C27H28N4.C24H31N3O.2C23H26N4.C23H25N3O.C22H24N4S.C22H23N3O/c1-3-27-11-6-12-29-14-10-20-19-7-4-5-8-22(19)31(25(20)26(27)29)23(16-27)21-17-30-13-9-18(2)15-24(30)28-21;1-4-9-19(25-28-3)21-16-24(5-2)13-8-14-26-15-12-18-17-10-6-7-11-20(17)27(21)22(18)23(24)26;1-3-23-11-6-13-26-14-10-17-16-7-4-5-8-18(16)27(21(17)22(23)26)20(15-23)19-9-12-24-25(19)2;1-3-23-11-6-12-26-14-9-17-16-7-4-5-8-19(16)27(21(17)22(23)26)20(15-23)18-10-13-25(2)24-18;1-3-23-10-6-11-25-12-9-17-16-7-4-5-8-18(16)26(21(17)22(23)25)19(14-23)20-13-15(2)24-27-20;1-2-22-9-5-10-25-11-8-15-14-6-3-4-7-17(14)26(19(15)20(22)25)18(12-22)16-13-27-21(23)24-16;1-2-22-10-5-12-24-13-9-16-15-6-3-4-7-17(15)25(20(16)21(22)24)18(14-22)19-8-11-23-26-19/h4-5,7-9,13,15-17,26H,3,6,10-12,14H2,1-2H3;6-7,10-11,16,23H,4-5,8-9,12-15H2,1-3H3;4-5,7-9,12,15,22H,3,6,10-11,13-14H2,1-2H3;4-5,7-8,10,13,15,22H,3,6,9,11-12,14H2,1-2H3;4-5,7-8,13-14,22H,3,6,9-12H2,1-2H3;3-4,6-7,12-13,20H,2,5,8-11H2,1H3,(H2,23,24);3-4,6-8,11,14,21H,2,5,9-10,12-13H2,1H3/b;25-19+;;;;;/t26-,27+;23-,24+;3*22-,23+;20-,22+;21-,22+/m1111111/s1
InChIKeyXDJFLYWKOGDYCF-XTEAMZODSA-N
XLogP33.93
TPSA222.69 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002584.51
LogP ≤ 533.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene with MolForge

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Related Compounds

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CID 160784792
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2-methyl-1,3-benzothiazole;1-methylimidazole;2-methylnaphthalene;3-methyl-1,2-oxazole;2-methyl-1-oxidopyridin-1-ium;2-methylpyrazine;4-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole
CID 157757039
N-(1,3-benzothiazol-2-yldiazenyl)-1,3-benzothiazol-2-amine;3-[2-(4-carbamoyl-1-methylpyrazol-3-yl)iminohydrazinyl]-1-methylpyrazole-4-carboxamide;4-ethyl-N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)diazenyl]-5-methyl-1,2,4-triazol-3-amine;5-methyl-N-[(5-methyl-1,2-oxazol-3-yl)diazenyl]-1,2-oxazol-3-amine;6-methyl-N-[(6-methyl-3-pyridinyl)diazenyl]pyridin-3-amine;3-methyl-N-[(3-methyl-1,2,4-thiadiazol-5-yl)diazenyl]-1,2,4-thiadiazol-5-amine;N-(1,2,5-oxadiazol-3-yldiazenyl)-1,2,5-oxadiazol-3-amine;1-phenyl-N-[(1-phenyltetrazol-5-yl)diazenyl]tetrazol-5-amine;N-(pyridin-3-yldiazenyl)pyridin-3-amine;N-(quinolin-3-yldiazenyl)quinolin-3-amine
CID 158101215
N-(2,5-dimethylpyrazol-3-yl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-amine;3-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-oxazol-5-amine;5-methyl-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-oxazol-3-amine;N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]isoquinolin-1-amine;N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-4-phenyl-1,3-thiazol-2-amine
CID 158297922
3-amino-4-(2-methylpropylamino)cyclobut-3-ene-1,2-dione;1-(2-methylpropyl)benzimidazole;N-(2-methylpropyl)-1,3-benzothiazol-2-amine;1-(2-methylpropyl)benzotriazole;N-(2-methylpropyl)-1,2-benzoxazol-3-amine;1-(2-methylpropyl)indazole;N-(2-methylpropyl)-3H-isoindol-1-amine;N-(2-methylpropyl)isoquinolin-1-amine;N-(2-methylpropyl)-1,2-oxazol-3-amine;N-(2-methylpropyl)-2H-pyrrol-5-amine;1-(2-methylpropyl)pyrrolo[2,3-b]pyridine;N-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;N-(2-methylpropyl)quinolin-2-amine;N-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-amine
CID 158481272
cumene;2-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylimidazo[1,2-a]pyridine;5-propan-2-yl-1H-imidazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole
CID 158765670
1-(1,3-Dimethylthieno[3,2-d]pyrazol-5-yl)-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanone;2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5-methyl-1,2-oxazol-3-yl)ethanone;2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-1-(5-methyl-2-phenyltriazol-4-yl)ethanone;2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-1-(4-methylthiadiazol-5-yl)ethanone;2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]-1-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
CID 158904465
4-Tert-butyl-2,1,3-benzoxadiazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butylimidazo[1,2-a]pyrimidine;3-tert-butylimidazo[1,2-b]pyridazine;5-tert-butylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1,2-oxazole;3-tert-butylpyrazolo[1,5-a]pyrimidine;ethane;methane
CID 158917141
1-propan-2-ylbenzimidazole;3-propan-2-yl-2,1-benzothiazole;3-propan-2-yl-2,1-benzoxazole;3-propan-2-ylimidazo[1,2-a]pyridine;3-propan-2-ylimidazo[1,2-b]pyridazine;3-propan-2-yl-2H-indazole;3-propan-2-yl-[1,2]oxazolo[4,3-b]pyridine;3-propan-2-ylpyrazolo[1,5-a]pyridine;3-propan-2-yl-2H-pyrazolo[4,3-b]pyridine;3-propan-2-yl-2H-pyrazolo[4,3-d][1,3]thiazole;3-propan-2-yl-[1,2]thiazolo[4,3-b]pyridine
CID 159048173
3-tert-butyl-2,1-benzoxazole;5-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2-methylimidazo[1,2-a]pyridine;5-tert-butyl-6-methylimidazo[2,1-b][1,3]thiazole;4-tert-butyl-1-methylpyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;2-tert-butyl-4H-thieno[3,2-b]pyrrole;5-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine;dodecakis(2,2-dimethylpropane);ethane;imidazo[1,5-a]pyridine;tris(1H-indene);3H-indole;indolizine;1H-isoindole;2-methyl-3H-indole;bis(pyrazolo[1,5-a]pyridine);quinoline
CID 159097607

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
The IUPAC name of (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene (CID 172960102) is (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene.
What is the SMILES notation for (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
The canonical SMILES for (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene is CCC/C(=N\OC)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32.CC[C@@]12C=C(c3cc(C)no3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccn(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccnn3C)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3ccno3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3cn4ccc(C)cc4n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.CC[C@@]12C=C(c3csc(N)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
The InChIKey is XDJFLYWKOGDYCF-XTEAMZODSA-N. The full InChI is InChI=1S/C27H28N4.C24H31N3O.2C23H26N4.C23H25N3O.C22H24N4S.C22H23N3O/c1-3-27-11-6-12-29-14-10-20-19-7-4-5-8-22(19)31(25(20)26(27)29)23(16-27)21-17-30-13-9-18(2)15-24(30)28-21;1-4-9-19(25-28-3)21-16-24(5-2)13-8-14-26-15-12-18-17-10-6-7-11-20(17)27(21)22(18)23(24)26;1-3-23-11-6-13-26-14-10-17-16-7-4-5-8-18(16)27(21(17)22(23)26)20(15-23)19-9-12-24-25(19)2;1-3-23-11-6-12-26-14-9-17-16-7-4-5-8-19(16)27(21(17)22(23)26)20(15-23)18-10-13-25(2)24-18;1-3-23-10-6-11-25-12-9-17-16-7-4-5-8-18(16)26(21(17)22(23)25)19(14-23)20-13-15(2)24-27-20;1-2-22-9-5-10-25-11-8-15-14-6-3-4-7-17(14)26(19(15)20(22)25)18(12-22)16-13-27-21(23)24-16;1-2-22-10-5-12-24-13-9-16-15-6-3-4-7-17(15)25(20(16)21(22)24)18(14-22)19-8-11-23-26-19/h4-5,7-9,13,15-17,26H,3,6,10-12,14H2,1-2H3;6-7,10-11,16,23H,4-5,8-9,12-15H2,1-3H3;4-5,7-9,12,15,22H,3,6,10-11,13-14H2,1-2H3;4-5,7-8,10,13,15,22H,3,6,9,11-12,14H2,1-2H3;4-5,7-8,13-14,22H,3,6,9-12H2,1-2H3;3-4,6-7,12-13,20H,2,5,8-11H2,1H3,(H2,23,24);3-4,6-8,11,14,21H,2,5,9-10,12-13H2,1H3/b;25-19+;;;;;/t26-,27+;23-,24+;3*22-,23+;20-,22+;21-,22+/m1111111/s1.
What are the key properties of (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
(E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene has a molecular weight of 2584.51 g/mol, XLogP of 33.93, 17 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-N-methoxybutan-1-imine;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-3-methyl-1,2-oxazole;5-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,2-oxazole;4-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-thiazol-2-amine;(15S,19S)-15-ethyl-17-(7-methylimidazo[1,2-a]pyridin-2-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(1-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene;(15S,19S)-15-ethyl-17-(2-methylpyrazol-3-yl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene is sourced from PubChem (CID 172960102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).