(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

C110H109ClN24O9 — CID 160891128

IUPAC(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILESC.C[C@@H](O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.[2H]c1c([2H])c(C)c([2H])c(-c2ccc(-c3cnn4c3nc(C3CCC(C(=O)O)CC3)c3c(C)[nH]nc34)cn2)c1[2H]
InChIInChI=1S/C28H28N6O2.C27H25ClN6O2.C27H26N6O3.C27H26N6O2.CH4/c1-18(35)28(36)33-13-10-19(11-14-33)15-25-22-9-12-29-26(22)34-27(32-25)23(17-31-34)21-7-8-24(30-16-21)20-5-3-2-4-6-20;1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18;1-15-4-3-5-19(12-15)22-11-10-20(13-28-22)21-14-29-33-25(21)30-24(23-16(2)31-32-26(23)33)17-6-8-18(9-7-17)27(34)35;/h2-9,12,16-19,29,35H,10-11,13-15H2,1H3;2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3;3-5,10-14,17-18H,6-9H2,1-2H3,(H,31,32)(H,34,35);1H4/t18-;16-;17-;;/m111../s1/i;;;3D,4D,5D,12D;
InChIKeySOHAEHULNWYIAX-WRYWCAPVSA-N
MW1950.72 g/mol
LogP18.42
Rot. Bonds18

About (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 160891128) has the molecular formula C110H109ClN24O9 and a molecular weight of 1950.72 g/mol. Its IUPAC name is (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
PubChem CID160891128
Molecular FormulaC110H109ClN24O9
Molecular Weight1950.72 g/mol
Exact Mass1948.87
IUPAC Name(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILESC.C[C@@H](O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.[2H]c1c([2H])c(C)c([2H])c(-c2ccc(-c3cnn4c3nc(C3CCC(C(=O)O)CC3)c3c(C)[nH]nc34)cn2)c1[2H]
InChIInChI=1S/C28H28N6O2.C27H25ClN6O2.C27H26N6O3.C27H26N6O2.CH4/c1-18(35)28(36)33-13-10-19(11-14-33)15-25-22-9-12-29-26(22)34-27(32-25)23(17-31-34)21-7-8-24(30-16-21)20-5-3-2-4-6-20;1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18;1-15-4-3-5-19(12-15)22-11-10-20(13-28-22)21-14-29-33-25(21)30-24(23-16(2)31-32-26(23)33)17-6-8-18(9-7-17)27(34)35;/h2-9,12,16-19,29,35H,10-11,13-15H2,1H3;2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3;3-5,10-14,17-18H,6-9H2,1-2H3,(H,31,32)(H,34,35);1H4/t18-;16-;17-;;/m111../s1/i;;;3D,4D,5D,12D;
InChIKeySOHAEHULNWYIAX-WRYWCAPVSA-N
XLogP18.42
TPSA416.52 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001950.72
LogP ≤ 518.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;(2S)-2-(4-chlorophenyl)-1-[4-[5-(3-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-[5-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;1-[4-[3-[(2R)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
CID 158794004
4-[[5-Methyl-10-[6-[3-[4-[[5-methyl-10-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexanecarbonyl]oxyphenyl]-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]methyl]cyclohexane-1-carboxylic acid
CID 144117803
7-cyclohexyloxy-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;2-methylpropanoic acid
CID 157138076
N-[(3-chlorophenyl)methyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;N-[2-(3-methoxyphenyl)ethyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;N-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;2-[3-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]-1-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethanone;N-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]benzamide;3-[2-oxo-2-(3,6,8,9-tetrahydropyrazolo[4,3-f][2,7]naphthyridin-7-yl)ethyl]-N-(2-pyridin-3-ylethyl)benzamide
CID 157269877
(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one
CID 157298059
5-[7-Amino-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;5-[7-amino-3-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;5-[7-amino-3-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;5-[7-amino-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylic acid;3-quinolin-3-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157377865
4-[[5-(2-chloro-4-methylphenyl)-4-cyclohexyloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide;4-cyclohexyloxy-5-(4-methylphenyl)-2-[[3-(1H-pyrazol-4-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidine;4-[[4-cyclopentyloxy-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N,3-dimethylbenzamide;4-[[4-cyclopentyloxy-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-ethyl-N-methylbenzamide
CID 157696551
tert-butyl 4-[5-chloro-7-[2-(2-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-carbonyl]piperazine-1-carboxylate;[(2S)-5-chloro-7-[2-[(2R)-2-hydroxypropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2S)-5-chloro-7-[2-[(2S)-2-hydroxypropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-[(2R)-2-hydroxypropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone;[(2R)-5-chloro-7-[2-[(2S)-2-hydroxypropyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperazin-1-ylmethanone
CID 157909738
3-[5-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-1,3-oxazolidin-2-one;1-[3-chloro-5-[7-[2-methoxyethyl(methyl)amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-(7-morpholin-4-yl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[7-(oxolan-3-ylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-chloro-5-[7-[[(3R)-oxolan-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 157922729
4-[[5-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[4-(methylamino)cyclohexyl]benzamide;4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methylbenzamide;4-[[5-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;5-[1-(2-methylpropyl)pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;[4-[[5-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]methanol
CID 157986639
[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;5-chloro-N-cyclohexyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide;[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 158063549
[7-(2-benzyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;5-chloro-N-cyclohexyl-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-carboxamide;[5-chloro-7-[2-(1-hydroxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-[2-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone;[5-chloro-7-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
CID 158807831

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (CID 160891128) is (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is C.C[C@@H](O)C(=O)N1CCC(Cc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(Oc2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.C[C@@H](O)C(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]cc(Cl)c23)CC1.[2H]c1c([2H])c(C)c([2H])c(-c2ccc(-c3cnn4c3nc(C3CCC(C(=O)O)CC3)c3c(C)[nH]nc34)cn2)c1[2H].
What is the InChIKey of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SOHAEHULNWYIAX-WRYWCAPVSA-N. The full InChI is InChI=1S/C28H28N6O2.C27H25ClN6O2.C27H26N6O3.C27H26N6O2.CH4/c1-18(35)28(36)33-13-10-19(11-14-33)15-25-22-9-12-29-26(22)34-27(32-25)23(17-31-34)21-7-8-24(30-16-21)20-5-3-2-4-6-20;1-16(35)27(36)33-11-9-18(10-12-33)24-23-21(28)15-30-26(23)34-25(32-24)20(14-31-34)19-7-8-22(29-13-19)17-5-3-2-4-6-17;1-17(34)27(35)32-13-10-20(11-14-32)36-26-21-9-12-28-24(21)33-25(31-26)22(16-30-33)19-7-8-23(29-15-19)18-5-3-2-4-6-18;1-15-4-3-5-19(12-15)22-11-10-20(13-28-22)21-14-29-33-25(21)30-24(23-16(2)31-32-26(23)33)17-6-8-18(9-7-17)27(34)35;/h2-9,12,16-19,29,35H,10-11,13-15H2,1H3;2-8,13-16,18,30,35H,9-12H2,1H3;2-9,12,15-17,20,28,34H,10-11,13-14H2,1H3;3-5,10-14,17-18H,6-9H2,1-2H3,(H,31,32)(H,34,35);1H4/t18-;16-;17-;;/m111../s1/i;;;3D,4D,5D,12D;.
What are the key properties of (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
(2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1950.72 g/mol, XLogP of 18.42, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-chloro-10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]piperidin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]methyl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxy-1-[4-[[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]oxy]piperidin-1-yl]propan-1-one;methane;4-[5-methyl-10-[6-(2,3,4,6-tetradeuterio-5-methylphenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 160891128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).