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

C38H42N6O4S — CID 71553646

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1
InChIInChI=1S/C38H42N6O4S/c1-25-29(22-39-44(25)24-38(19-9-21-48-2)17-6-3-7-18-38)27-14-15-33(41-34(27)36(46)47)43-20-16-26-10-8-11-28(30(26)23-43)35(45)42-37-40-31-12-4-5-13-32(31)49-37/h4-5,8,10-15,22H,3,6-7,9,16-21,23-24H2,1-2H3,(H,46,47)(H,40,42,45)
InChIKeyQITBVHNBMQPGPQ-UHFFFAOYSA-N
MW678.86 g/mol
LogP7.75
Rot. Bonds11

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71553646) has the molecular formula C38H42N6O4S and a molecular weight of 678.86 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71553646
Molecular FormulaC38H42N6O4S
Molecular Weight678.86 g/mol
Exact Mass678.30
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCOCCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1
InChIInChI=1S/C38H42N6O4S/c1-25-29(22-39-44(25)24-38(19-9-21-48-2)17-6-3-7-18-38)27-14-15-33(41-34(27)36(46)47)43-20-16-26-10-8-11-28(30(26)23-43)35(45)42-37-40-31-12-4-5-13-32(31)49-37/h4-5,8,10-15,22H,3,6-7,9,16-21,23-24H2,1-2H3,(H,46,47)(H,40,42,45)
InChIKeyQITBVHNBMQPGPQ-UHFFFAOYSA-N
XLogP7.75
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 71553646) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCCC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3C(=O)O)c2C)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is QITBVHNBMQPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O4S/c1-25-29(22-39-44(25)24-38(19-9-21-48-2)17-6-3-7-18-38)27-14-15-33(41-34(27)36(46)47)43-20-16-26-10-8-11-28(30(26)23-43)35(45)42-37-40-31-12-4-5-13-32(31)49-37/h4-5,8,10-15,22H,3,6-7,9,16-21,23-24H2,1-2H3,(H,46,47)(H,40,42,45).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-(3-methoxypropyl)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-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 678.86 g/mol, XLogP of 7.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[1-(3-methoxypropyl)cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71553646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).