6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid

C37H34N6O5S2 — CID 89498121

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid
SMILESCN(c1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C#N)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C37H34N6O5S2/c1-42(50(47,48)24-10-3-2-4-11-24)31-15-8-12-25(28(31)21-38)26-17-18-33(40-34(26)36(45)46)43-20-19-23-9-7-13-27(29(23)22-43)35(44)41-37-39-30-14-5-6-16-32(30)49-37/h5-9,12-18,24H,2-4,10-11,19-20,22H2,1H3,(H,45,46)(H,39,41,44)
InChIKeyJANVUPFLGQSVCZ-UHFFFAOYSA-N
MW706.85 g/mol
LogP6.84
Rot. Bonds8

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid (PubChem CID 89498121) has the molecular formula C37H34N6O5S2 and a molecular weight of 706.85 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid
PubChem CID89498121
Molecular FormulaC37H34N6O5S2
Molecular Weight706.85 g/mol
Exact Mass706.20
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid
SMILESCN(c1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C#N)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C37H34N6O5S2/c1-42(50(47,48)24-10-3-2-4-11-24)31-15-8-12-25(28(31)21-38)26-17-18-33(40-34(26)36(45)46)43-20-19-23-9-7-13-27(29(23)22-43)35(44)41-37-39-30-14-5-6-16-32(30)49-37/h5-9,12-18,24H,2-4,10-11,19-20,22H2,1H3,(H,45,46)(H,39,41,44)
InChIKeyJANVUPFLGQSVCZ-UHFFFAOYSA-N
XLogP6.84
TPSA156.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]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-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid (CID 89498121) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]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-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid is CN(c1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C#N)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid?
The InChIKey is JANVUPFLGQSVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O5S2/c1-42(50(47,48)24-10-3-2-4-11-24)31-15-8-12-25(28(31)21-38)26-17-18-33(40-34(26)36(45)46)43-20-19-23-9-7-13-27(29(23)22-43)35(44)41-37-39-30-14-5-6-16-32(30)49-37/h5-9,12-18,24H,2-4,10-11,19-20,22H2,1H3,(H,45,46)(H,39,41,44).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid has a molecular weight of 706.85 g/mol, XLogP of 6.84, 8 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-[2-cyano-3-[cyclohexylsulfonyl(methyl)amino]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).