tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate

C40H40N8O3S — CID 89498427

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(Cc2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C40H40N8O3S/c1-40(2,3)51-38(50)36-29(27-22-41-48(23-27)24-28-11-9-15-34(42-28)46-19-6-7-20-46)16-17-35(44-36)47-21-18-26-10-8-12-30(31(26)25-47)37(49)45-39-43-32-13-4-5-14-33(32)52-39/h4-5,8-17,22-23H,6-7,18-21,24-25H2,1-3H3,(H,43,45,49)
InChIKeyBEKLXZSUCVONPA-UHFFFAOYSA-N
MW712.88 g/mol
LogP7.37
Rot. Bonds8

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89498427) has the molecular formula C40H40N8O3S and a molecular weight of 712.88 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
PubChem CID89498427
Molecular FormulaC40H40N8O3S
Molecular Weight712.88 g/mol
Exact Mass712.29
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(Cc2cccc(N3CCCC3)n2)c1
InChIInChI=1S/C40H40N8O3S/c1-40(2,3)51-38(50)36-29(27-22-41-48(23-27)24-28-11-9-15-34(42-28)46-19-6-7-20-46)16-17-35(44-36)47-21-18-26-10-8-12-30(31(26)25-47)37(49)45-39-43-32-13-4-5-14-33(32)52-39/h4-5,8-17,22-23H,6-7,18-21,24-25H2,1-3H3,(H,43,45,49)
InChIKeyBEKLXZSUCVONPA-UHFFFAOYSA-N
XLogP7.37
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate 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-[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-(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
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
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-3-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553645
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 71553724
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-(cyclohexylmethyl)-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 71554169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate (CID 89498427) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(Cc2cccc(N3CCCC3)n2)c1.
What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?
The InChIKey is BEKLXZSUCVONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N8O3S/c1-40(2,3)51-38(50)36-29(27-22-41-48(23-27)24-28-11-9-15-34(42-28)46-19-6-7-20-46)16-17-35(44-36)47-21-18-26-10-8-12-30(31(26)25-47)37(49)45-39-43-32-13-4-5-14-33(32)52-39/h4-5,8-17,22-23H,6-7,18-21,24-25H2,1-3H3,(H,43,45,49).
What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 712.88 g/mol, XLogP of 7.37, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).