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

C35H28N6O4S — CID 71554078

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(C4CCOc5ccccc54)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C35H28N6O4S/c42-33(39-35-37-27-9-2-4-11-30(27)46-35)24-8-5-6-21-14-16-40(20-26(21)24)31-13-12-23(32(38-31)34(43)44)22-18-36-41(19-22)28-15-17-45-29-10-3-1-7-25(28)29/h1-13,18-19,28H,14-17,20H2,(H,43,44)(H,37,39,42)
InChIKeyWBFUNUVJZPCLPK-UHFFFAOYSA-N
MW628.71 g/mol
LogP6.44
Rot. Bonds6

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554078) has the molecular formula C35H28N6O4S and a molecular weight of 628.71 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-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-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71554078
Molecular FormulaC35H28N6O4S
Molecular Weight628.71 g/mol
Exact Mass628.19
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(C4CCOc5ccccc54)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C35H28N6O4S/c42-33(39-35-37-27-9-2-4-11-30(27)46-35)24-8-5-6-21-14-16-40(20-26(21)24)31-13-12-23(32(38-31)34(43)44)22-18-36-41(19-22)28-15-17-45-29-10-3-1-7-25(28)29/h1-13,18-19,28H,14-17,20H2,(H,43,44)(H,37,39,42)
InChIKeyWBFUNUVJZPCLPK-UHFFFAOYSA-N
XLogP6.44
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydroisoquinolin-2(1h)-Yl]-5-{3-[4-(1h-Pyrazolo[3,4-D]pyrimidin-1-Yl)phenoxy]propyl}-1,3-Thiazole-4-Carboxylic Acid
CID 46836862
A-1331852
CID 71565985
6-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-3,4-dihydroisoquinolin-2(1H)-yl}-3-{1-[(pyridin-4-yl)methyl]-1H-pyrazol-4-yl}pyridine-2-carboxylic acid
CID 71553299
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(4-methylpiperazin-1-yl)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 46701726
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[4-(4-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)butyl]-1,3-thiazole-4-carboxylic acid
CID 46836111
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(4-pyrazol-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46836168
2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-(4-(4-(3-(dimethylamino)propylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy)propyl)thiazole-4-carboxylic acid
CID 46836305
2-(8-(benzo[d]thiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl)-5-(3-phenoxypropyl)thiazole-4-carboxylic acid
CID 46836568
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-(3-pyrazolo[3,4-d]pyrimidin-1-ylphenoxy)propyl]-1,3-thiazole-4-carboxylic acid
CID 46837053
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 59447527
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553298
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553554

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-(3,4-dihydro-2H-chromen-4-yl)pyrazol-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-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554078) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-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-(3,4-dihydro-2H-chromen-4-yl)pyrazol-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-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(C4CCOc5ccccc54)c3)c(C(=O)O)n1)CC2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is WBFUNUVJZPCLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N6O4S/c42-33(39-35-37-27-9-2-4-11-30(27)46-35)24-8-5-6-21-14-16-40(20-26(21)24)31-13-12-23(32(38-31)34(43)44)22-18-36-41(19-22)28-15-17-45-29-10-3-1-7-25(28)29/h1-13,18-19,28H,14-17,20H2,(H,43,44)(H,37,39,42).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 628.71 g/mol, XLogP of 6.44, 6 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-(3,4-dihydro-2H-chromen-4-yl)pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).