7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C23H24N4O5S — CID 97425835

IUPAC7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)S1
InChIInChI=1S/C23H24N4O5S/c1-11-24-20-18(22(29)26-27(20)13-4-5-32-23(2,3)9-13)19(33-11)14-6-12-7-16-17(31-10-30-16)8-15(12)25-21(14)28/h6-8,13,19H,4-5,9-10H2,1-3H3,(H,25,28)(H,26,29)/t13-,19+/m0/s1
InChIKeyHQMRELZIVKVIBH-ORAYPTAESA-N
MW468.54 g/mol
LogP3.76
Rot. Bonds2

About 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 97425835) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID97425835
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)S1
InChIInChI=1S/C23H24N4O5S/c1-11-24-20-18(22(29)26-27(20)13-4-5-32-23(2,3)9-13)19(33-11)14-6-12-7-16-17(31-10-30-16)8-15(12)25-21(14)28/h6-8,13,19H,4-5,9-10H2,1-3H3,(H,25,28)(H,26,29)/t13-,19+/m0/s1
InChIKeyHQMRELZIVKVIBH-ORAYPTAESA-N
XLogP3.76
TPSA110.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425803
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97264338
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426734
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426211
(4R)-4-(2,4-dichlorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426438
4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71829443
(4S)-4-(6-chloro-4H-1,3-benzodioxin-8-yl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425719
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2,3,4-trifluorophenyl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426117
1-(2,2-dimethyloxan-4-yl)-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 71828738
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1H-pyridin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426254
(4S)-4-(4-bromo-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426020
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-4-pyrazolo[1,5-a]pyrimidin-3-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426139

Frequently Asked Questions

What is the IUPAC name of 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 97425835) is 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC1=Nc2c(c(=O)[nH]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)S1.
What is the InChIKey of 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is HQMRELZIVKVIBH-ORAYPTAESA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-11-24-20-18(22(29)26-27(20)13-4-5-32-23(2,3)9-13)19(33-11)14-6-12-7-16-17(31-10-30-16)8-15(12)25-21(14)28/h6-8,13,19H,4-5,9-10H2,1-3H3,(H,25,28)(H,26,29)/t13-,19+/m0/s1.
What are the key properties of 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 468.54 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-3-oxo-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-4-yl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 97425835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).