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

C25H23N5O2S — CID 162431222

IUPAC4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2c3c(ccc4[nH]ncc34)N[C@@H](c3ccc4nc(N)sc4c3)[C@H]2C)ccc1O
InChIInChI=1S/C25H23N5O2S/c1-12-22(13-4-8-19(31)20(9-13)32-2)23-15-11-27-30-16(15)6-7-18(23)28-24(12)14-3-5-17-21(10-14)33-25(26)29-17/h3-12,22,24,28,31H,1-2H3,(H2,26,29)(H,27,30)/t12-,22+,24+/m0/s1
InChIKeyKWUOKDMGQVZGRQ-ZHSKTPGZSA-N
MW457.56 g/mol
LogP5.40
Rot. Bonds3

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

4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol (PubChem CID 162431222) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
PubChem CID162431222
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol
SMILESCOc1cc([C@@H]2c3c(ccc4[nH]ncc34)N[C@@H](c3ccc4nc(N)sc4c3)[C@H]2C)ccc1O
InChIInChI=1S/C25H23N5O2S/c1-12-22(13-4-8-19(31)20(9-13)32-2)23-15-11-27-30-16(15)6-7-18(23)28-24(12)14-3-5-17-21(10-14)33-25(26)29-17/h3-12,22,24,28,31H,1-2H3,(H2,26,29)(H,27,30)/t12-,22+,24+/m0/s1
InChIKeyKWUOKDMGQVZGRQ-ZHSKTPGZSA-N
XLogP5.40
TPSA109.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-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,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
The IUPAC name of 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol (CID 162431222) is 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol is COc1cc([C@@H]2c3c(ccc4[nH]ncc34)N[C@@H](c3ccc4nc(N)sc4c3)[C@H]2C)ccc1O.
What is the InChIKey of 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
The InChIKey is KWUOKDMGQVZGRQ-ZHSKTPGZSA-N. The full InChI is InChI=1S/C25H23N5O2S/c1-12-22(13-4-8-19(31)20(9-13)32-2)23-15-11-27-30-16(15)6-7-18(23)28-24(12)14-3-5-17-21(10-14)33-25(26)29-17/h3-12,22,24,28,31H,1-2H3,(H2,26,29)(H,27,30)/t12-,22+,24+/m0/s1.
What are the key properties of 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol?
4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol has a molecular weight of 457.56 g/mol, XLogP of 5.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7R,8S,9R)-7-(2-amino-1,3-benzothiazol-6-yl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,5-f]quinolin-9-yl]-2-methoxyphenol is sourced from PubChem (CID 162431222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).