6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C39H45N7O4S — CID 89498161

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCNCCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1
InChIInChI=1S/C39H45N7O4S/c1-25-29(21-41-46(25)24-39(50-20-18-40-4)17-8-16-38(2,3)23-39)27-13-14-33(43-34(27)36(48)49)45-19-15-26-9-7-10-28(30(26)22-45)35(47)44-37-42-31-11-5-6-12-32(31)51-37/h5-7,9-14,21,40H,8,15-20,22-24H2,1-4H3,(H,48,49)(H,42,44,47)
InChIKeyYBHDUCZJAFZXMS-UHFFFAOYSA-N
MW707.90 g/mol
LogP6.95
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498161) has the molecular formula C39H45N7O4S and a molecular weight of 707.90 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498161
Molecular FormulaC39H45N7O4S
Molecular Weight707.90 g/mol
Exact Mass707.33
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCNCCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1
InChIInChI=1S/C39H45N7O4S/c1-25-29(21-41-46(25)24-39(50-20-18-40-4)17-8-16-38(2,3)23-39)27-13-14-33(43-34(27)36(48)49)45-19-15-26-9-7-10-28(30(26)22-45)35(47)44-37-42-31-11-5-6-12-32(31)51-37/h5-7,9-14,21,40H,8,15-20,22-24H2,1-4H3,(H,48,49)(H,42,44,47)
InChIKeyYBHDUCZJAFZXMS-UHFFFAOYSA-N
XLogP6.95
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.90
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-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)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498161) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CNCCOC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCC(C)(C)C1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is YBHDUCZJAFZXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N7O4S/c1-25-29(21-41-46(25)24-39(50-20-18-40-4)17-8-16-38(2,3)23-39)27-13-14-33(43-34(27)36(48)49)45-19-15-26-9-7-10-28(30(26)22-45)35(47)44-37-42-31-11-5-6-12-32(31)51-37/h5-7,9-14,21,40H,8,15-20,22-24H2,1-4H3,(H,48,49)(H,42,44,47).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 707.90 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,3-dimethyl-1-[2-(methylamino)ethoxy]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).