6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

C178H191N23O17S4 — CID 158639468

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3s2)c2c1CCN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OC(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6cccnc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ncccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
InChIInChI=1S/C45H52N6O5S.C45H47N5O4S.2C44H46N6O4S/c1-27-31(18-46-51(27)26-44-21-42(5)20-43(6,22-44)24-45(23-42,25-44)56-41(2,3)4)29-13-15-36(48-37(29)39(53)54)50-17-16-28-32(19-50)30(12-14-34(28)55-7)38(52)49-40-47-33-10-8-9-11-35(33)57-40;1-27-33(19-46-50(27)26-44-21-42(5)20-43(6,22-44)24-45(23-42,25-44)54-41(2,3)4)30-16-17-34(47-37(30)39(52)53)29-15-14-28-10-9-11-31(32(28)18-29)38(51)49-40-48-35-12-7-8-13-36(35)55-40;1-26-32(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-14-15-33(47-35(29)38(52)53)28-13-12-27-9-7-10-30(31(27)17-28)37(51)49-39-48-36-34(55-39)11-8-16-45-36;1-26-32(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-14-15-33(47-35(29)38(52)53)28-13-12-27-9-7-10-30(31(27)17-28)36(51)49-39-48-34-11-8-16-45-37(34)55-39/h8-15,18H,16-17,19-26H2,1-7H3,(H,53,54)(H,47,49,52);7-19H,20-26H2,1-6H3,(H,52,53)(H,48,49,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,45,48,49,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51)
InChIKeyIAEPDUOIVMCVFO-UHFFFAOYSA-N
MW3052.90 g/mol
LogP39.81
Rot. Bonds33

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 158639468) has the molecular formula C178H191N23O17S4 and a molecular weight of 3052.90 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
PubChem CID158639468
Molecular FormulaC178H191N23O17S4
Molecular Weight3052.90 g/mol
Exact Mass3050.37
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3s2)c2c1CCN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OC(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6cccnc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ncccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2
InChIInChI=1S/C45H52N6O5S.C45H47N5O4S.2C44H46N6O4S/c1-27-31(18-46-51(27)26-44-21-42(5)20-43(6,22-44)24-45(23-42,25-44)56-41(2,3)4)29-13-15-36(48-37(29)39(53)54)50-17-16-28-32(19-50)30(12-14-34(28)55-7)38(52)49-40-47-33-10-8-9-11-35(33)57-40;1-27-33(19-46-50(27)26-44-21-42(5)20-43(6,22-44)24-45(23-42,25-44)54-41(2,3)4)30-16-17-34(47-37(30)39(52)53)29-15-14-28-10-9-11-31(32(28)18-29)38(51)49-40-48-35-12-7-8-13-36(35)55-40;1-26-32(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-14-15-33(47-35(29)38(52)53)28-13-12-27-9-7-10-30(31(27)17-28)37(51)49-39-48-36-34(55-39)11-8-16-45-36;1-26-32(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-14-15-33(47-35(29)38(52)53)28-13-12-27-9-7-10-30(31(27)17-28)36(51)49-39-48-34-11-8-16-45-37(34)55-39/h8-15,18H,16-17,19-26H2,1-7H3,(H,53,54)(H,47,49,52);7-19H,20-26H2,1-6H3,(H,52,53)(H,48,49,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,45,48,49,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51)
InChIKeyIAEPDUOIVMCVFO-UHFFFAOYSA-N
XLogP39.81
TPSA515.17 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds33
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003052.90
LogP ≤ 539.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid (CID 158639468) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is COc1ccc(C(=O)Nc2nc3ccccc3s2)c2c1CCN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OC(C)(C)C)(C6)C5)c3C)c(C(=O)O)n1)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ccccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6cccnc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.Cc1c(-c2ccc(-c3ccc4cccc(C(=O)Nc5nc6ncccc6s5)c4c3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OC(C)(C)C)(C3)C2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
The InChIKey is IAEPDUOIVMCVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N6O5S.C45H47N5O4S.2C44H46N6O4S/c1-27-31(18-46-51(27)26-44-21-42(5)20-43(6,22-44)24-45(23-42,25-44)56-41(2,3)4)29-13-15-36(48-37(29)39(53)54)50-17-16-28-32(19-50)30(12-14-34(28)55-7)38(52)49-40-47-33-10-8-9-11-35(33)57-40;1-27-33(19-46-50(27)26-44-21-42(5)20-43(6,22-44)24-45(23-42,25-44)54-41(2,3)4)30-16-17-34(47-37(30)39(52)53)29-15-14-28-10-9-11-31(32(28)18-29)38(51)49-40-48-35-12-7-8-13-36(35)55-40;1-26-32(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-14-15-33(47-35(29)38(52)53)28-13-12-27-9-7-10-30(31(27)17-28)37(51)49-39-48-36-34(55-39)11-8-16-45-36;1-26-32(18-46-50(26)25-43-20-41(5)19-42(6,21-43)23-44(22-41,24-43)54-40(2,3)4)29-14-15-33(47-35(29)38(52)53)28-13-12-27-9-7-10-30(31(27)17-28)36(51)49-39-48-34-11-8-16-45-37(34)55-39/h8-15,18H,16-17,19-26H2,1-7H3,(H,53,54)(H,47,49,52);7-19H,20-26H2,1-6H3,(H,52,53)(H,48,49,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,45,48,49,51);7-18H,19-25H2,1-6H3,(H,52,53)(H,48,49,51).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 3052.90 g/mol, XLogP of 39.81, 33 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;6-[8-(1,3-benzothiazol-2-ylcarbamoyl)naphthalen-2-yl]-3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid;3-[1-[[3,5-dimethyl-7-[(2-methylpropan-2-yl)oxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158639468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).