(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

C114H120N32O12 — CID 160623082

IUPAC(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCCC1Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O
InChIInChI=1S/C24H27N7O2.C23H25N7O3.C23H24N6O2.C22H22N6O3.C22H22N6O2/c1-13-6-7-16-17(8-13)14(2)33-24-23(26)27-11-19(28-24)21-18(29-31(5)20(21)10-25)9-15(22(16)32)12-30(3)4;1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4;1-5-14-9-17-20(19(10-24)29(4)28-17)18-11-26-22(25)23(27-18)31-13(3)16-8-12(2)6-7-15(16)21(14)30;1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17;1-11-5-6-14-15(7-11)13(3)30-22-21(24)25-10-17(26-22)19-16(8-12(2)20(14)29)27-28(4)18(19)9-23/h6-8,11,14-15H,9,12H2,1-5H3,(H2,26,27);6-8,10,13,18H,11H2,1-5H3,(H2,25,26);6-8,11,13-14H,5,9H2,1-4H3,(H2,25,26);6-8,10,12,17H,5H2,1-4H3,(H2,24,25);5-7,10,12-13H,8H2,1-4H3,(H2,24,25)/t14-,15?;13-,18?;13-,14?;12-,17?;12?,13-/m11111/s1
InChIKeyRGYJGLNVQOGRGR-ABOLPZJXSA-N
MW2130.43 g/mol
LogP14.81
Rot. Bonds6

About (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile

(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (PubChem CID 160623082) has the molecular formula C114H120N32O12 and a molecular weight of 2130.43 g/mol. Its IUPAC name is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.

Molecular Properties

Compound Name(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
PubChem CID160623082
Molecular FormulaC114H120N32O12
Molecular Weight2130.43 g/mol
Exact Mass2128.98
IUPAC Name(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
SMILESCCC1Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O
InChIInChI=1S/C24H27N7O2.C23H25N7O3.C23H24N6O2.C22H22N6O3.C22H22N6O2/c1-13-6-7-16-17(8-13)14(2)33-24-23(26)27-11-19(28-24)21-18(29-31(5)20(21)10-25)9-15(22(16)32)12-30(3)4;1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4;1-5-14-9-17-20(19(10-24)29(4)28-17)18-11-26-22(25)23(27-18)31-13(3)16-8-12(2)6-7-15(16)21(14)30;1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17;1-11-5-6-14-15(7-11)13(3)30-22-21(24)25-10-17(26-22)19-16(8-12(2)20(14)29)27-28(4)18(19)9-23/h6-8,11,14-15H,9,12H2,1-5H3,(H2,26,27);6-8,10,13,18H,11H2,1-5H3,(H2,25,26);6-8,11,13-14H,5,9H2,1-4H3,(H2,25,26);6-8,10,12,17H,5H2,1-4H3,(H2,24,25);5-7,10,12-13H,8H2,1-4H3,(H2,24,25)/t14-,15?;13-,18?;13-,14?;12-,17?;12?,13-/m11111/s1
InChIKeyRGYJGLNVQOGRGR-ABOLPZJXSA-N
XLogP14.81
TPSA623.49 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds6
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002130.43
LogP ≤ 514.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Analyze (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile with MolForge

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Related Compounds

(16R)-19-amino-4,8,8,13,16-pentamethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 122434402
(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 122434403
(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 122434415
(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 122434487
4-[3-(3-methylbutyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole;3-methyl-1-[(1S,4S)-5-[3-[3-(2-methylpropanoyl)phenyl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-one;3-methyl-1-[(4-phenoxyphenyl)methoxy]butan-2-one;bis(3-methyl-1-[2-[(5-phenyl-2-pyridinyl)oxy]ethoxy]butan-2-one);3-methyl-1-[2-[(6-phenyl-3-pyridinyl)oxy]ethoxy]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]butan-2-one;3-methyl-1-[3-[1-(2-propan-2-yloxyethyl)pyrazol-4-yl]phenyl]butan-2-one;2-methyl-1-[6-[3-[[4-(2-propan-2-yl-1H-pyrazol-2-ium-4-yl)-2-pyridinyl]oxy]azetidin-1-yl]-3-pyridinyl]propan-1-one;4-[4-(2-methylpropyl)phenyl]-1-(2-propan-2-yloxyethyl)pyrazole
CID 157692429
1-[5-(Cyclohexylamino)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-cyclopropylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone;1-[2-[4-(dimethylamino)piperidin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[5-[(1-methylpiperidin-4-yl)amino]-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 157887128
N-[(16R)-19-amino-3-cyano-4,8,13,16-tetramethyl-17-oxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaen-9-ylidene]acetamide;(16R)-19-amino-4,7,8,13,16-pentamethyl-17-oxa-4,5,7,8,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,7,8,13,16-pentamethyl-9-oxo-17-oxa-4,5,7,8,20,22-hexazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-7-thia-4,5,8,20,22-pentazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile
CID 158048445
(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,1'-cyclobutane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,1'-cyclopropane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile;(16R)-19-amino-4,13,16-trimethyl-9-oxospiro[17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-8,3'-oxetane]-3-carbonitrile
CID 158107480
(20R)-23-amino-4,10,17,20-tetramethyl-11-oxo-21-oxa-4,5,10,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-21-oxa-4,5,7,13,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,7,9,11,14(19),15,17,22(26),23-undecaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,9,11,13,24,26-heptazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-9-oxo-21-oxa-4,5,8,12,24,26-hexazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,10,12,14(19),15,17,22(26),23-decaene-3-carbonitrile;(20R)-23-amino-4,17,20-trimethyl-12-oxo-21-oxa-4,5,13,24,26-pentazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(25),2,5,8,10,14(19),15,17,22(26),23-decaene-3-carbonitrile;methane
CID 158433993
1-(2-Cyclobutyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(3-methylazetidin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone
CID 158469071
1-(2-Cyclohexyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-(5-cyclohexyloxy-3-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 158774960
1-(2-Cyclobutyloxy-4-pyridinyl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[3-(methylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylazetidin-3-yl)oxy-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-(2-methylpropyl)piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-1-yl-4-pyridinyl)ethanone
CID 158862954

Frequently Asked Questions

What is the IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The IUPAC name of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile (CID 160623082) is (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile.
What is the SMILES notation for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The canonical SMILES for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is CCC1Cc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.CCC1Oc2nn(C)c(C#N)c2-c2cnc(N)c(n2)O[C@H](C)c2cc(C)ccc2C1=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)CC(CN(C)C)C2=O.Cc1ccc2c(c1)[C@@H](C)Oc1nc(cnc1N)-c1c(nn(C)c1C#N)OC(CN(C)C)C2=O.
What is the InChIKey of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
The InChIKey is RGYJGLNVQOGRGR-ABOLPZJXSA-N. The full InChI is InChI=1S/C24H27N7O2.C23H25N7O3.C23H24N6O2.C22H22N6O3.C22H22N6O2/c1-13-6-7-16-17(8-13)14(2)33-24-23(26)27-11-19(28-24)21-18(29-31(5)20(21)10-25)9-15(22(16)32)12-30(3)4;1-12-6-7-14-15(8-12)13(2)32-23-21(25)26-10-16(27-23)19-17(9-24)30(5)28-22(19)33-18(20(14)31)11-29(3)4;1-5-14-9-17-20(19(10-24)29(4)28-17)18-11-26-22(25)23(27-18)31-13(3)16-8-12(2)6-7-15(16)21(14)30;1-5-17-19(29)13-7-6-11(2)8-14(13)12(3)30-22-20(24)25-10-15(26-22)18-16(9-23)28(4)27-21(18)31-17;1-11-5-6-14-15(7-11)13(3)30-22-21(24)25-10-17(26-22)19-16(8-12(2)20(14)29)27-28(4)18(19)9-23/h6-8,11,14-15H,9,12H2,1-5H3,(H2,26,27);6-8,10,13,18H,11H2,1-5H3,(H2,25,26);6-8,11,13-14H,5,9H2,1-4H3,(H2,25,26);6-8,10,12,17H,5H2,1-4H3,(H2,24,25);5-7,10,12-13H,8H2,1-4H3,(H2,24,25)/t14-,15?;13-,18?;13-,14?;12-,17?;12?,13-/m11111/s1.
What are the key properties of (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile?
(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile has a molecular weight of 2130.43 g/mol, XLogP of 14.81, 6 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-[(dimethylamino)methyl]-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-7,17-dioxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-8-ethyl-4,13,16-trimethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile;(16R)-19-amino-4,8,13,16-tetramethyl-9-oxo-17-oxa-4,5,20,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(21),2,5,10(15),11,13,18(22),19-octaene-3-carbonitrile is sourced from PubChem (CID 160623082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).