(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

C23H26N4O4S — CID 97264338

IUPAC(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
SMILESCOc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1
InChIInChI=1S/C23H26N4O4S/c1-12-24-20-18(22(29)26-27(20)14-7-8-31-23(2,3)11-14)19(32-12)16-9-13-5-6-15(30-4)10-17(13)25-21(16)28/h5-6,9-10,14,19H,7-8,11H2,1-4H3,(H,25,28)(H,26,29)/t14-,19+/m0/s1
InChIKeyBKEHFQLCTYRNQS-IFXJQAMLSA-N
MW454.55 g/mol
LogP4.04
Rot. Bonds3

About (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

(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 (PubChem CID 97264338) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97264338
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name(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
SMILESCOc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1
InChIInChI=1S/C23H26N4O4S/c1-12-24-20-18(22(29)26-27(20)14-7-8-31-23(2,3)11-14)19(32-12)16-9-13-5-6-15(30-4)10-17(13)25-21(16)28/h5-6,9-10,14,19H,7-8,11H2,1-4H3,(H,25,28)(H,26,29)/t14-,19+/m0/s1
InChIKeyBKEHFQLCTYRNQS-IFXJQAMLSA-N
XLogP4.04
TPSA101.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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]-6-methyl-4-(2-oxo-1H-quinolin-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425803
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
(4R)-4-(2,3-dimethoxyphenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97267010
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(4-methoxynaphthalen-1-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425776
(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)-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
(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
4-(3,4-difluorophenyl)-1-(2,2-dimethyloxan-4-yl)-6-methyl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 75356647
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-quinoxalin-5-yl-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97426120
(4R)-1-[(4R)-2,2-dimethyloxan-4-yl]-6-methyl-4-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-2,4-dihydropyrazolo[3,4-d][1,3]thiazin-3-one
CID 97425918

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc([C@H]3SC(C)=Nc4c3c(=O)[nH]n4[C@H]3CCOC(C)(C)C3)c(=O)[nH]c2c1.
What is the InChIKey of (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?
The InChIKey is BKEHFQLCTYRNQS-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-12-24-20-18(22(29)26-27(20)14-7-8-31-23(2,3)11-14)19(32-12)16-9-13-5-6-15(30-4)10-17(13)25-21(16)28/h5-6,9-10,14,19H,7-8,11H2,1-4H3,(H,25,28)(H,26,29)/t14-,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.55 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97264338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).