3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide

C128H155FN44O19 — CID 159446619

IUPAC3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
SMILESCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1nnc1nccc12.COC1CCC(NC(=O)C(=O)Nc2[nH]n(C3[C@@H]4CC5CC(O)(C4)C[C@]3(C)C5)c3c2nnc2nccc23)CC1.COCCNC(=O)C(=O)Nc1[nH]n(C23C[C@@H]4CC(O)(C2)C[C@@](C)(C4)C3)c2c1nnc1nccc12.COCCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1nnc1nccc12.C[C@@H]1CCN(C(=O)N2CCC=N2)C[C@@H]1n1c(=O)[nH]c2nnc3[nH]ccc3c21.C[C@@H]1CCN(C(=O)N2C[C@@H](F)C[C@H]2C#N)C[C@@H]1n1c(=O)[nH]c2nnc3[nH]ccc3c21
InChIInChI=1S/C27H35N7O4.C23H29N7O4.C22H27N7O4.C20H23N7O3.C19H21FN8O2.C17H20N8O2/c1-26-10-14-9-15(12-27(37,11-14)13-26)21(26)34-20-18-7-8-28-22(18)32-31-19(20)23(33-34)30-25(36)24(35)29-16-3-5-17(38-2)6-4-16;1-21-7-13-8-22(10-21,12-23(33,9-13)11-21)30-16-14-3-4-24-17(14)28-27-15(16)18(29-30)26-20(32)19(31)25-5-6-34-2;1-33-5-4-24-20(30)21(31)25-19-15-17(14-2-3-23-18(14)27-26-15)29(28-19)16-12-6-11-7-13(16)10-22(32,8-11)9-12;1-21-18(28)19(29)23-17-13-15(12-2-3-22-16(12)25-24-13)27(26-17)14-10-4-9-5-11(14)8-20(30,6-9)7-10;1-10-3-5-26(19(30)27-8-11(20)6-12(27)7-21)9-14(10)28-15-13-2-4-22-16(13)24-25-17(15)23-18(28)29;1-10-4-8-23(17(27)24-7-2-5-19-24)9-12(10)25-13-11-3-6-18-14(11)21-22-15(13)20-16(25)26/h7-8,14-17,21,33,37H,3-6,9-13H2,1-2H3,(H,29,35)(H,30,36);3-4,13,29,33H,5-12H2,1-2H3,(H,25,31)(H,26,32);2-3,11-13,16,28,32H,4-10H2,1H3,(H,24,30)(H,25,31);2-3,9-11,14,26,30H,4-8H2,1H3,(H,21,28)(H,23,29);2,4,10-12,14H,3,5-6,8-9H2,1H3,(H,22,24)(H,23,25,29);3,5-6,10,12H,2,4,7-9H2,1H3,(H,18,21)(H,20,22,26)/t14?,15-,16?,17?,21?,26+,27?;13-,21+,22?,23?;11?,12-,13+,16?,22?;9?,10-,11+,14?,20?;10-,11+,12+,14+;10-,12+/m11..11/s1
InChIKeyWSGLIZPTXVAXAO-BPDBCEQUSA-N
MW2632.93 g/mol
LogP9.32
Rot. Bonds18

About 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide

3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide (PubChem CID 159446619) has the molecular formula C128H155FN44O19 and a molecular weight of 2632.93 g/mol. Its IUPAC name is 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound Name3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
PubChem CID159446619
Molecular FormulaC128H155FN44O19
Molecular Weight2632.93 g/mol
Exact Mass2631.25
IUPAC Name3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
SMILESCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1nnc1nccc12.COC1CCC(NC(=O)C(=O)Nc2[nH]n(C3[C@@H]4CC5CC(O)(C4)C[C@]3(C)C5)c3c2nnc2nccc23)CC1.COCCNC(=O)C(=O)Nc1[nH]n(C23C[C@@H]4CC(O)(C2)C[C@@](C)(C4)C3)c2c1nnc1nccc12.COCCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1nnc1nccc12.C[C@@H]1CCN(C(=O)N2CCC=N2)C[C@@H]1n1c(=O)[nH]c2nnc3[nH]ccc3c21.C[C@@H]1CCN(C(=O)N2C[C@@H](F)C[C@H]2C#N)C[C@@H]1n1c(=O)[nH]c2nnc3[nH]ccc3c21
InChIInChI=1S/C27H35N7O4.C23H29N7O4.C22H27N7O4.C20H23N7O3.C19H21FN8O2.C17H20N8O2/c1-26-10-14-9-15(12-27(37,11-14)13-26)21(26)34-20-18-7-8-28-22(18)32-31-19(20)23(33-34)30-25(36)24(35)29-16-3-5-17(38-2)6-4-16;1-21-7-13-8-22(10-21,12-23(33,9-13)11-21)30-16-14-3-4-24-17(14)28-27-15(16)18(29-30)26-20(32)19(31)25-5-6-34-2;1-33-5-4-24-20(30)21(31)25-19-15-17(14-2-3-23-18(14)27-26-15)29(28-19)16-12-6-11-7-13(16)10-22(32,8-11)9-12;1-21-18(28)19(29)23-17-13-15(12-2-3-22-16(12)25-24-13)27(26-17)14-10-4-9-5-11(14)8-20(30,6-9)7-10;1-10-3-5-26(19(30)27-8-11(20)6-12(27)7-21)9-14(10)28-15-13-2-4-22-16(13)24-25-17(15)23-18(28)29;1-10-4-8-23(17(27)24-7-2-5-19-24)9-12(10)25-13-11-3-6-18-14(11)21-22-15(13)20-16(25)26/h7-8,14-17,21,33,37H,3-6,9-13H2,1-2H3,(H,29,35)(H,30,36);3-4,13,29,33H,5-12H2,1-2H3,(H,25,31)(H,26,32);2-3,11-13,16,28,32H,4-10H2,1H3,(H,24,30)(H,25,31);2-3,9-11,14,26,30H,4-8H2,1H3,(H,21,28)(H,23,29);2,4,10-12,14H,3,5-6,8-9H2,1H3,(H,22,24)(H,23,25,29);3,5-6,10,12H,2,4,7-9H2,1H3,(H,18,21)(H,20,22,26)/t14?,15-,16?,17?,21?,26+,27?;13-,21+,22?,23?;11?,12-,13+,16?,22?;9?,10-,11+,14?,20?;10-,11+,12+,14+;10-,12+/m11..11/s1
InChIKeyWSGLIZPTXVAXAO-BPDBCEQUSA-N
XLogP9.32
TPSA820.94 Ų
H-Bond Donors20
H-Bond Acceptors43
Rotatable Bonds18
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002632.93
LogP ≤ 59.32
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide?
The IUPAC name of 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide (CID 159446619) is 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide is CNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1nnc1nccc12.COC1CCC(NC(=O)C(=O)Nc2[nH]n(C3[C@@H]4CC5CC(O)(C4)C[C@]3(C)C5)c3c2nnc2nccc23)CC1.COCCNC(=O)C(=O)Nc1[nH]n(C23C[C@@H]4CC(O)(C2)C[C@@](C)(C4)C3)c2c1nnc1nccc12.COCCNC(=O)C(=O)Nc1[nH]n(C2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c2c1nnc1nccc12.C[C@@H]1CCN(C(=O)N2CCC=N2)C[C@@H]1n1c(=O)[nH]c2nnc3[nH]ccc3c21.C[C@@H]1CCN(C(=O)N2C[C@@H](F)C[C@H]2C#N)C[C@@H]1n1c(=O)[nH]c2nnc3[nH]ccc3c21.
What is the InChIKey of 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide?
The InChIKey is WSGLIZPTXVAXAO-BPDBCEQUSA-N. The full InChI is InChI=1S/C27H35N7O4.C23H29N7O4.C22H27N7O4.C20H23N7O3.C19H21FN8O2.C17H20N8O2/c1-26-10-14-9-15(12-27(37,11-14)13-26)21(26)34-20-18-7-8-28-22(18)32-31-19(20)23(33-34)30-25(36)24(35)29-16-3-5-17(38-2)6-4-16;1-21-7-13-8-22(10-21,12-23(33,9-13)11-21)30-16-14-3-4-24-17(14)28-27-15(16)18(29-30)26-20(32)19(31)25-5-6-34-2;1-33-5-4-24-20(30)21(31)25-19-15-17(14-2-3-23-18(14)27-26-15)29(28-19)16-12-6-11-7-13(16)10-22(32,8-11)9-12;1-21-18(28)19(29)23-17-13-15(12-2-3-22-16(12)25-24-13)27(26-17)14-10-4-9-5-11(14)8-20(30,6-9)7-10;1-10-3-5-26(19(30)27-8-11(20)6-12(27)7-21)9-14(10)28-15-13-2-4-22-16(13)24-25-17(15)23-18(28)29;1-10-4-8-23(17(27)24-7-2-5-19-24)9-12(10)25-13-11-3-6-18-14(11)21-22-15(13)20-16(25)26/h7-8,14-17,21,33,37H,3-6,9-13H2,1-2H3,(H,29,35)(H,30,36);3-4,13,29,33H,5-12H2,1-2H3,(H,25,31)(H,26,32);2-3,11-13,16,28,32H,4-10H2,1H3,(H,24,30)(H,25,31);2-3,9-11,14,26,30H,4-8H2,1H3,(H,21,28)(H,23,29);2,4,10-12,14H,3,5-6,8-9H2,1H3,(H,22,24)(H,23,25,29);3,5-6,10,12H,2,4,7-9H2,1H3,(H,18,21)(H,20,22,26)/t14?,15-,16?,17?,21?,26+,27?;13-,21+,22?,23?;11?,12-,13+,16?,22?;9?,10-,11+,14?,20?;10-,11+,12+,14+;10-,12+/m11..11/s1.
What are the key properties of 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide?
3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide has a molecular weight of 2632.93 g/mol, XLogP of 9.32, 18 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 159446619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).