2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol

C24H21N5OS — CID 170247166

IUPAC2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol
SMILESC[C@@]1(c2ccccc2O)CC(c2ccc3nc(N)sc3c2)Nc2ccc3[nH]ncc3c21
InChIInChI=1S/C24H21N5OS/c1-24(15-4-2-3-5-20(15)30)11-19(13-6-7-17-21(10-13)31-23(25)28-17)27-18-9-8-16-14(22(18)24)12-26-29-16/h2-10,12,19,27,30H,11H2,1H3,(H2,25,28)(H,26,29)/t19?,24-/m0/s1
InChIKeyNGZDVEXJTJVWDM-WIIYFNMSSA-N
MW427.53 g/mol
LogP5.32
Rot. Bonds2

About 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol

2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol (PubChem CID 170247166) has the molecular formula C24H21N5OS and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol.

Molecular Properties

Compound Name2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol
PubChem CID170247166
Molecular FormulaC24H21N5OS
Molecular Weight427.53 g/mol
Exact Mass427.15
IUPAC Name2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol
SMILESC[C@@]1(c2ccccc2O)CC(c2ccc3nc(N)sc3c2)Nc2ccc3[nH]ncc3c21
InChIInChI=1S/C24H21N5OS/c1-24(15-4-2-3-5-20(15)30)11-19(13-6-7-17-21(10-13)31-23(25)28-17)27-18-9-8-16-14(22(18)24)12-26-29-16/h2-10,12,19,27,30H,11H2,1H3,(H2,25,28)(H,26,29)/t19?,24-/m0/s1
InChIKeyNGZDVEXJTJVWDM-WIIYFNMSSA-N
XLogP5.32
TPSA99.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol?
The IUPAC name of 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol (CID 170247166) is 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol.
What is the SMILES notation for 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol?
The canonical SMILES for 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol is C[C@@]1(c2ccccc2O)CC(c2ccc3nc(N)sc3c2)Nc2ccc3[nH]ncc3c21.
What is the InChIKey of 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol?
The InChIKey is NGZDVEXJTJVWDM-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H21N5OS/c1-24(15-4-2-3-5-20(15)30)11-19(13-6-7-17-21(10-13)31-23(25)28-17)27-18-9-8-16-14(22(18)24)12-26-29-16/h2-10,12,19,27,30H,11H2,1H3,(H2,25,28)(H,26,29)/t19?,24-/m0/s1.
What are the key properties of 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol?
2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol has a molecular weight of 427.53 g/mol, XLogP of 5.32, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-7-(2-amino-1,3-benzothiazol-6-yl)-9-methyl-3,6,7,8-tetrahydropyrazolo[4,5-f]quinolin-9-yl]phenol is sourced from PubChem (CID 170247166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).