3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C31H31N7O3S — CID 167520800

IUPAC3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(=O)O)cnn1CC(C)(C)C
InChIInChI=1S/C31H31N7O3S/c1-18-22(15-33-38(18)17-31(2,3)4)20-10-11-25(35-26(20)29(40)41)37-14-12-19-7-5-8-21(23(19)16-37)27(39)36-30-34-24-9-6-13-32-28(24)42-30/h5-11,13,15H,12,14,16-17H2,1-4H3,(H,40,41)(H,34,36,39)
InChIKeyLZNFYLHAZSLPTJ-UHFFFAOYSA-N
MW581.70 g/mol
LogP5.82
Rot. Bonds6

About 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 167520800) has the molecular formula C31H31N7O3S and a molecular weight of 581.70 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
PubChem CID167520800
Molecular FormulaC31H31N7O3S
Molecular Weight581.70 g/mol
Exact Mass581.22
IUPAC Name3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(=O)O)cnn1CC(C)(C)C
InChIInChI=1S/C31H31N7O3S/c1-18-22(15-33-38(18)17-31(2,3)4)20-10-11-25(35-26(20)29(40)41)37-14-12-19-7-5-8-21(23(19)16-37)27(39)36-30-34-24-9-6-13-32-28(24)42-30/h5-11,13,15H,12,14,16-17H2,1-4H3,(H,40,41)(H,34,36,39)
InChIKeyLZNFYLHAZSLPTJ-UHFFFAOYSA-N
XLogP5.82
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 153489234
2-[6-cyclopropyl-5-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 167520967
2-[5-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 167519640
6-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]hexanoic acid
CID 167519522
2-[5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-6-propan-2-yl-2-pyridinyl]-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
CID 167519728
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(oxan-3-ylmethyl)pyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554613
3-[1-[[3-[(2-aminoacetyl)amino]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
CID 121376150
ethyl 1-[4-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]pyridine-2-carbonyl]sulfamoyl]phenyl]piperidine-4-carboxylate
CID 167520485
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
CID 89498249
2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate
CID 167519889
10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid
CID 170323635
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 175060091

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 167520800) is 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6cccnc6s5)c4C3)nc2C(=O)O)cnn1CC(C)(C)C.
What is the InChIKey of 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is LZNFYLHAZSLPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3S/c1-18-22(15-33-38(18)17-31(2,3)4)20-10-11-25(35-26(20)29(40)41)37-14-12-19-7-5-8-21(23(19)16-37)27(39)36-30-34-24-9-6-13-32-28(24)42-30/h5-11,13,15H,12,14,16-17H2,1-4H3,(H,40,41)(H,34,36,39).
What are the key properties of 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 581.70 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylpropyl)-5-methylpyrazol-4-yl]-6-[8-([1,3]thiazolo[5,4-b]pyridin-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167520800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).