(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

C20H25N3OS — CID 135818181

IUPAC(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2c1c(C)nn2C(C)(C)C
InChIInChI=1S/C20H25N3OS/c1-11-9-10-25-18(11)17-15-12(2)22-23(20(3,4)5)19(15)21-13-7-6-8-14(24)16(13)17/h9-10,17,21H,6-8H2,1-5H3/t17-/m0/s1
InChIKeyOYJMFJNTZGVQHY-KRWDZBQOSA-N
MW355.51 g/mol
LogP4.88
Rot. Bonds1

About (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one

(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (PubChem CID 135818181) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.

Molecular Properties

Compound Name(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
PubChem CID135818181
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
SMILESCc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2c1c(C)nn2C(C)(C)C
InChIInChI=1S/C20H25N3OS/c1-11-9-10-25-18(11)17-15-12(2)22-23(20(3,4)5)19(15)21-13-7-6-8-14(24)16(13)17/h9-10,17,21H,6-8H2,1-5H3/t17-/m0/s1
InChIKeyOYJMFJNTZGVQHY-KRWDZBQOSA-N
XLogP4.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(4-methylphenyl)-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135646100
(4S)-4-(3-methylthiophen-2-yl)-2,4,6,7,8,9-hexahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 42548977
(4S)-1-(3-chlorophenyl)-3,7,7-trimethyl-4-(3-methylthiophen-2-yl)-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 135878545
3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
(10S)-10-(3-methylthiophen-2-yl)-6,7,8,10-tetrahydro-5H-[1,3]benzodioxolo[5,6-b]quinolin-9-one
CID 27879013
(9R)-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 696174
(9S)-2-methylsulfanyl-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135772316
(4S)-1-tert-butyl-3,7,7-trimethyl-4-pyridin-2-yl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136842700
2-(3,4-dimethylphenyl)-9-(3-methylthiophen-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135824882
(4R)-3-methyl-4-thiophen-2-yl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
CID 135950593
2-[(4S)-3-methyl-5-oxo-4-thiophen-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135914050
(4S)-3-methyl-1-phenyl-4-pyridin-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135906159

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The IUPAC name of (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one (CID 135818181) is (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one.
What is the SMILES notation for (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The canonical SMILES for (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is Cc1ccsc1[C@@H]1C2=C(CCCC2=O)Nc2c1c(C)nn2C(C)(C)C.
What is the InChIKey of (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
The InChIKey is OYJMFJNTZGVQHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-11-9-10-25-18(11)17-15-12(2)22-23(20(3,4)5)19(15)21-13-7-6-8-14(24)16(13)17/h9-10,17,21H,6-8H2,1-5H3/t17-/m0/s1.
What are the key properties of (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one?
(4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one has a molecular weight of 355.51 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-3-methyl-4-(3-methylthiophen-2-yl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135818181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).