(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one

C20H19N3OS2 — CID 135914183

IUPAC(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1ccsc1[C@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2n[nH]c(C)c21
InChIInChI=1S/C20H19N3OS2/c1-10-5-7-26-19(10)18-16-11(2)22-23-20(16)21-13-8-12(9-14(24)17(13)18)15-4-3-6-25-15/h3-7,12,18H,8-9H2,1-2H3,(H2,21,22,23)/t12-,18-/m1/s1
InChIKeyVAZIIDINXXEBRI-KZULUSFZSA-N
MW381.53 g/mol
LogP5.11
Rot. Bonds2

About (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one

(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one (PubChem CID 135914183) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
PubChem CID135914183
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
SMILESCc1ccsc1[C@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2n[nH]c(C)c21
InChIInChI=1S/C20H19N3OS2/c1-10-5-7-26-19(10)18-16-11(2)22-23-20(16)21-13-8-12(9-14(24)17(13)18)15-4-3-6-25-15/h3-7,12,18H,8-9H2,1-2H3,(H2,21,22,23)/t12-,18-/m1/s1
InChIKeyVAZIIDINXXEBRI-KZULUSFZSA-N
XLogP5.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one with MolForge

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Related Compounds

4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 71950255
2-[4-[(4R,7S)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914099
2-[4-[(4R,7R)-3-methyl-5-oxo-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-4-yl]phenoxy]acetic acid
CID 135914101
ethyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1158423
(4R)-3-(4-methylphenyl)-4-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 136833708
4-(2-methylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17060672
(3S,9S)-6,7-dimethoxy-3,9-dithiophen-2-yl-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 42549449
(5S,8R)-5-phenyl-8-thiophen-2-yl-4,5,7,8,9,10-hexahydro-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135929811
(4S,7R)-4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135913484
4-(4-chlorophenyl)-7-(furan-2-yl)-3-methyl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one
CID 135646151
benzyl (4R,7S)-2-methyl-5-oxo-4,7-dithiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1325557
(4R)-7,7-dimethyl-3-(4-methylphenyl)-4-thiophen-2-yl-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 136833710

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
The IUPAC name of (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one (CID 135914183) is (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one.
What is the SMILES notation for (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
The canonical SMILES for (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one is Cc1ccsc1[C@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2n[nH]c(C)c21.
What is the InChIKey of (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
The InChIKey is VAZIIDINXXEBRI-KZULUSFZSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-10-5-7-26-19(10)18-16-11(2)22-23-20(16)21-13-8-12(9-14(24)17(13)18)15-4-3-6-25-15/h3-7,12,18H,8-9H2,1-2H3,(H2,21,22,23)/t12-,18-/m1/s1.
What are the key properties of (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one?
(4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one has a molecular weight of 381.53 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-3-methyl-4-(3-methylthiophen-2-yl)-7-thiophen-2-yl-2,4,6,7,8,9-hexahydropyrazolo[3,4-b]quinolin-5-one is sourced from PubChem (CID 135914183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).