(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C28H24N4O3S — CID 136871235

IUPAC(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C28H24N4O3S/c1-17-26-20(19-12-13-22(23(14-19)34-2)35-16-18-8-4-3-5-9-18)15-25(33)30-27(26)32(31-17)28-29-21-10-6-7-11-24(21)36-28/h3-14,20H,15-16H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyJMYAZIIGQZGZPU-HXUWFJFHSA-N
MW496.59 g/mol
LogP5.85
Rot. Bonds6

About (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136871235) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136871235
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)ccc1OCc1ccccc1
InChIInChI=1S/C28H24N4O3S/c1-17-26-20(19-12-13-22(23(14-19)34-2)35-16-18-8-4-3-5-9-18)15-25(33)30-27(26)32(31-17)28-29-21-10-6-7-11-24(21)36-28/h3-14,20H,15-16H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyJMYAZIIGQZGZPU-HXUWFJFHSA-N
XLogP5.85
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-4-(4-ethoxy-3-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893145
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871233
(4R)-1-(1,3-benzothiazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871277
(4R)-1-(1,3-benzothiazol-2-yl)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909642
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893139
(4R)-1-(1,3-benzothiazol-2-yl)-3-methyl-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871220
(4S)-4-(3-methoxy-4-prop-2-enoxyphenyl)-3-methyl-1-(6-methyl-1,3-benzothiazol-2-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758516
(4S)-4-(3,4-diethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136758620
(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909583
(4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136825320
1-(1,3-benzothiazol-2-yl)-4-(4-ethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889031
1-(4,6-dimethylpyrimidin-2-yl)-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584729

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136871235) is (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)ccc1OCc1ccccc1.
What is the InChIKey of (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is JMYAZIIGQZGZPU-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-17-26-20(19-12-13-22(23(14-19)34-2)35-16-18-8-4-3-5-9-18)15-25(33)30-27(26)32(31-17)28-29-21-10-6-7-11-24(21)36-28/h3-14,20H,15-16H2,1-2H3,(H,30,33)/t20-/m1/s1.
What are the key properties of (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 496.59 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(1,3-benzothiazol-2-yl)-4-(3-methoxy-4-phenylmethoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136871235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).