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

C39H31N7O4S — CID 71554255

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4OCc4ccncc4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C39H31N7O4S/c47-37(44-39-42-32-9-2-4-11-34(32)51-39)30-8-5-7-26-16-19-45(23-31(26)30)35-13-12-29(36(43-35)38(48)49)28-20-41-46(22-28)21-27-6-1-3-10-33(27)50-24-25-14-17-40-18-15-25/h1-15,17-18,20,22H,16,19,21,23-24H2,(H,48,49)(H,42,44,47)
InChIKeyRVHDSUDURZKADA-UHFFFAOYSA-N
MW693.79 g/mol
LogP7.09
Rot. Bonds10

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71554255) has the molecular formula C39H31N7O4S and a molecular weight of 693.79 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]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-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
PubChem CID71554255
Molecular FormulaC39H31N7O4S
Molecular Weight693.79 g/mol
Exact Mass693.22
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4OCc4ccncc4)c3)c(C(=O)O)n1)CC2
InChIInChI=1S/C39H31N7O4S/c47-37(44-39-42-32-9-2-4-11-34(32)51-39)30-8-5-7-26-16-19-45(23-31(26)30)35-13-12-29(36(43-35)38(48)49)28-20-41-46(22-28)21-27-6-1-3-10-33(27)50-24-25-14-17-40-18-15-25/h1-15,17-18,20,22H,16,19,21,23-24H2,(H,48,49)(H,42,44,47)
InChIKeyRVHDSUDURZKADA-UHFFFAOYSA-N
XLogP7.09
TPSA135.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.79
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]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-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]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-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71554255) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]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-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]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-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4OCc4ccncc4)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-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is RVHDSUDURZKADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N7O4S/c47-37(44-39-42-32-9-2-4-11-34(32)51-39)30-8-5-7-26-16-19-45(23-31(26)30)35-13-12-29(36(43-35)38(48)49)28-20-41-46(22-28)21-27-6-1-3-10-33(27)50-24-25-14-17-40-18-15-25/h1-15,17-18,20,22H,16,19,21,23-24H2,(H,48,49)(H,42,44,47).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 693.79 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71554255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).