(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

C16H17N3O2S — CID 42548955

IUPAC(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccsc1
InChIInChI=1S/C16H17N3O2S/c1-16(2)5-9-12(10(20)6-16)11(8-3-4-22-7-8)13-14(17-9)18-19-15(13)21/h3-4,7,11H,5-6H2,1-2H3,(H3,17,18,19,21)/t11-/m1/s1
InChIKeyCAHAKAMUZXKJFV-LLVKDONJSA-N
MW315.40 g/mol
LogP2.97
Rot. Bonds1

About (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione

(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (PubChem CID 42548955) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.

Molecular Properties

Compound Name(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
PubChem CID42548955
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccsc1
InChIInChI=1S/C16H17N3O2S/c1-16(2)5-9-12(10(20)6-16)11(8-3-4-22-7-8)13-14(17-9)18-19-15(13)21/h3-4,7,11H,5-6H2,1-2H3,(H3,17,18,19,21)/t11-/m1/s1
InChIKeyCAHAKAMUZXKJFV-LLVKDONJSA-N
XLogP2.97
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione with MolForge

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Related Compounds

(4R)-4-(4-fluorophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 27878221
(4S)-4-(4-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548603
(4S)-4-(3-bromophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548447
(4S)-4-[4-(diethylamino)phenyl]-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548500
9,9-dimethyl-12-thiophen-3-yl-7,8,10,12-tetrahydropyrazino[2,3-a]acridin-11-one
CID 140930947
(4R)-1-(4-fluorophenyl)-3,7,7-trimethyl-4-thiophen-3-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135784449
(5S)-5-(4-hydroxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 1373120
cyclopentyl 2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872981
2-amino-6,6-dimethyl-9-thiophen-3-yl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646386
(4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-7,7-dimethyl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione
CID 42548919
(4S)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-thiophen-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 30135373
2-cyclopentyl-3-(4-fluorobenzoyl)-7,7-dimethyl-4-thiophen-3-yl-1,4,6,8-tetrahydroquinolin-5-one
CID 21334053

Frequently Asked Questions

What is the IUPAC name of (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The IUPAC name of (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione (CID 42548955) is (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione.
What is the SMILES notation for (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The canonical SMILES for (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is CC1(C)CC(=O)C2=C(C1)Nc1[nH][nH]c(=O)c1[C@@H]2c1ccsc1.
What is the InChIKey of (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
The InChIKey is CAHAKAMUZXKJFV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-16(2)5-9-12(10(20)6-16)11(8-3-4-22-7-8)13-14(17-9)18-19-15(13)21/h3-4,7,11H,5-6H2,1-2H3,(H3,17,18,19,21)/t11-/m1/s1.
What are the key properties of (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione?
(4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione has a molecular weight of 315.40 g/mol, XLogP of 2.97, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7,7-dimethyl-4-thiophen-3-yl-1,2,4,6,8,9-hexahydropyrazolo[3,4-b]quinoline-3,5-dione is sourced from PubChem (CID 42548955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).