6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C47H58N8O5S — CID 121376325

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCNCCN(C)c1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCOC)(C6)C5)c3C)c(C(=O)O)n1)CC2
InChIInChI=1S/C47H58N8O5S/c1-30-35(21-49-55(30)29-46-24-44(2)23-45(3,25-46)27-47(26-44,28-46)60-18-17-59-6)33-11-12-39(51-40(33)42(57)58)54-15-13-31-19-32(53(5)16-14-48-4)20-34(36(31)22-54)41(56)52-43-50-37-9-7-8-10-38(37)61-43/h7-12,19-21,48H,13-18,22-29H2,1-6H3,(H,57,58)(H,50,52,56)
InChIKeyYGHFIVTZYGXSCG-UHFFFAOYSA-N
MW847.10 g/mol
LogP7.81
Rot. Bonds15

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121376325) has the molecular formula C47H58N8O5S and a molecular weight of 847.10 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID121376325
Molecular FormulaC47H58N8O5S
Molecular Weight847.10 g/mol
Exact Mass846.43
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCNCCN(C)c1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCOC)(C6)C5)c3C)c(C(=O)O)n1)CC2
InChIInChI=1S/C47H58N8O5S/c1-30-35(21-49-55(30)29-46-24-44(2)23-45(3,25-46)27-47(26-44,28-46)60-18-17-59-6)33-11-12-39(51-40(33)42(57)58)54-15-13-31-19-32(53(5)16-14-48-4)20-34(36(31)22-54)41(56)52-43-50-37-9-7-8-10-38(37)61-43/h7-12,19-21,48H,13-18,22-29H2,1-6H3,(H,57,58)(H,50,52,56)
InChIKeyYGHFIVTZYGXSCG-UHFFFAOYSA-N
XLogP7.81
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.10
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121376325) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CNCCN(C)c1cc2c(c(C(=O)Nc3nc4ccccc4s3)c1)CN(c1ccc(-c3cnn(CC45CC6(C)CC(C)(C4)CC(OCCOC)(C6)C5)c3C)c(C(=O)O)n1)CC2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is YGHFIVTZYGXSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N8O5S/c1-30-35(21-49-55(30)29-46-24-44(2)23-45(3,25-46)27-47(26-44,28-46)60-18-17-59-6)33-11-12-39(51-40(33)42(57)58)54-15-13-31-19-32(53(5)16-14-48-4)20-34(36(31)22-54)41(56)52-43-50-37-9-7-8-10-38(37)61-43/h7-12,19-21,48H,13-18,22-29H2,1-6H3,(H,57,58)(H,50,52,56).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 847.10 g/mol, XLogP of 7.81, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-6-[methyl-[2-(methylamino)ethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).