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

C36H38N6O3S — CID 89498085

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3C)nc2C(=O)O)cnn1CC1(C)CCCCC1
InChIInChI=1S/C36H38N6O3S/c1-22-27(20-37-42(22)21-36(3)17-7-4-8-18-36)25-14-15-30(39-32(25)34(44)45)41-19-16-24-10-9-11-26(31(24)23(41)2)33(43)40-35-38-28-12-5-6-13-29(28)46-35/h5-6,9-15,20,23H,4,7-8,16-19,21H2,1-3H3,(H,44,45)(H,38,40,43)
InChIKeyDBTVIWQUZGEFFG-UHFFFAOYSA-N
MW634.81 g/mol
LogP7.91
Rot. Bonds7

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498085) has the molecular formula C36H38N6O3S and a molecular weight of 634.81 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID89498085
Molecular FormulaC36H38N6O3S
Molecular Weight634.81 g/mol
Exact Mass634.27
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3C)nc2C(=O)O)cnn1CC1(C)CCCCC1
InChIInChI=1S/C36H38N6O3S/c1-22-27(20-37-42(22)21-36(3)17-7-4-8-18-36)25-14-15-30(39-32(25)34(44)45)41-19-16-24-10-9-11-26(31(24)23(41)2)33(43)40-35-38-28-12-5-6-13-29(28)46-35/h5-6,9-15,20,23H,4,7-8,16-19,21H2,1-3H3,(H,44,45)(H,38,40,43)
InChIKeyDBTVIWQUZGEFFG-UHFFFAOYSA-N
XLogP7.91
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498085) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3C)nc2C(=O)O)cnn1CC1(C)CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is DBTVIWQUZGEFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O3S/c1-22-27(20-37-42(22)21-36(3)17-7-4-8-18-36)25-14-15-30(39-32(25)34(44)45)41-19-16-24-10-9-11-26(31(24)23(41)2)33(43)40-35-38-28-12-5-6-13-29(28)46-35/h5-6,9-15,20,23H,4,7-8,16-19,21H2,1-3H3,(H,44,45)(H,38,40,43).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 634.81 g/mol, XLogP of 7.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(1-methylcyclohexyl)methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).