3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C48H60N7O7PS — CID 175367822

IUPAC3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCCOP(=O)(CCNCCOC12CC3(C)CC(C)(CC(Cn4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)c(-c5cccnc5C(=O)O)c4C)(C3)C1)C2)OCC
InChIInChI=1S/C48H60N7O7PS/c1-6-61-63(59,62-7-2)23-20-49-19-22-60-48-28-45(4)25-46(5,29-48)27-47(26-45,30-48)31-55-32(3)39(35-14-11-18-50-40(35)43(57)58)41(53-55)54-21-17-33-12-10-13-34(36(33)24-54)42(56)52-44-51-37-15-8-9-16-38(37)64-44/h8-16,18,49H,6-7,17,19-31H2,1-5H3,(H,57,58)(H,51,52,56)
InChIKeyZZLYIFNBDHQEKL-UHFFFAOYSA-N
MW910.09 g/mol
LogP9.37
Rot. Bonds18

About 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 175367822) has the molecular formula C48H60N7O7PS and a molecular weight of 910.09 g/mol. Its IUPAC name is 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID175367822
Molecular FormulaC48H60N7O7PS
Molecular Weight910.09 g/mol
Exact Mass909.40
IUPAC Name3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCCOP(=O)(CCNCCOC12CC3(C)CC(C)(CC(Cn4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)c(-c5cccnc5C(=O)O)c4C)(C3)C1)C2)OCC
InChIInChI=1S/C48H60N7O7PS/c1-6-61-63(59,62-7-2)23-20-49-19-22-60-48-28-45(4)25-46(5,29-48)27-47(26-45,30-48)31-55-32(3)39(35-14-11-18-50-40(35)43(57)58)41(53-55)54-21-17-33-12-10-13-34(36(33)24-54)42(56)52-44-51-37-15-8-9-16-38(37)64-44/h8-16,18,49H,6-7,17,19-31H2,1-5H3,(H,57,58)(H,51,52,56)
InChIKeyZZLYIFNBDHQEKL-UHFFFAOYSA-N
XLogP9.37
TPSA170.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.09
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 175367822) is 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CCOP(=O)(CCNCCOC12CC3(C)CC(C)(CC(Cn4nc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)c(-c5cccnc5C(=O)O)c4C)(C3)C1)C2)OCC.
What is the InChIKey of 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is ZZLYIFNBDHQEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60N7O7PS/c1-6-61-63(59,62-7-2)23-20-49-19-22-60-48-28-45(4)25-46(5,29-48)27-47(26-45,30-48)31-55-32(3)39(35-14-11-18-50-40(35)43(57)58)41(53-55)54-21-17-33-12-10-13-34(36(33)24-54)42(56)52-44-51-37-15-8-9-16-38(37)64-44/h8-16,18,49H,6-7,17,19-31H2,1-5H3,(H,57,58)(H,51,52,56).
What are the key properties of 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 910.09 g/mol, XLogP of 9.37, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-[[3-[2-(2-diethoxyphosphorylethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175367822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).