4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol

C24H21N5O2S — CID 170247168

IUPAC4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2C[C@H](c3ccc4nc(N)sc4c3)Nc3ccc4[nH]ncc4c32)ccc1O
InChIInChI=1S/C24H21N5O2S/c1-31-21-8-12(3-7-20(21)30)14-10-19(13-2-4-17-22(9-13)32-24(25)28-17)27-18-6-5-16-15(23(14)18)11-26-29-16/h2-9,11,14,19,27,30H,10H2,1H3,(H2,25,28)(H,26,29)/t14-,19-/m1/s1
InChIKeyJAGFXGXEHUQUSZ-AUUYWEPGSA-N
MW443.53 g/mol
LogP5.16
Rot. Bonds3

About 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol

4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol (PubChem CID 170247168) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
PubChem CID170247168
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
SMILESCOc1cc([C@H]2C[C@H](c3ccc4nc(N)sc4c3)Nc3ccc4[nH]ncc4c32)ccc1O
InChIInChI=1S/C24H21N5O2S/c1-31-21-8-12(3-7-20(21)30)14-10-19(13-2-4-17-22(9-13)32-24(25)28-17)27-18-6-5-16-15(23(14)18)11-26-29-16/h2-9,11,14,19,27,30H,10H2,1H3,(H2,25,28)(H,26,29)/t14-,19-/m1/s1
InChIKeyJAGFXGXEHUQUSZ-AUUYWEPGSA-N
XLogP5.16
TPSA109.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
The IUPAC name of 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol (CID 170247168) is 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol is COc1cc([C@H]2C[C@H](c3ccc4nc(N)sc4c3)Nc3ccc4[nH]ncc4c32)ccc1O.
What is the InChIKey of 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
The InChIKey is JAGFXGXEHUQUSZ-AUUYWEPGSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-31-21-8-12(3-7-20(21)30)14-10-19(13-2-4-17-22(9-13)32-24(25)28-17)27-18-6-5-16-15(23(14)18)11-26-29-16/h2-9,11,14,19,27,30H,10H2,1H3,(H2,25,28)(H,26,29)/t14-,19-/m1/s1.
What are the key properties of 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol has a molecular weight of 443.53 g/mol, XLogP of 5.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol is sourced from PubChem (CID 170247168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).