7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C16H17N3O5S — CID 127958484

IUPAC7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1cccc3c1OCCO3)C2
InChIInChI=1S/C16H17N3O5S/c1-18-10-17-12-9-19(6-5-11(12)16(18)20)25(21,22)14-4-2-3-13-15(14)24-8-7-23-13/h2-4,10H,5-9H2,1H3
InChIKeyWUSHLZGZYWGZNC-UHFFFAOYSA-N
MW363.40 g/mol
LogP0.30
Rot. Bonds2

About 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 127958484) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID127958484
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCn1cnc2c(c1=O)CCN(S(=O)(=O)c1cccc3c1OCCO3)C2
InChIInChI=1S/C16H17N3O5S/c1-18-10-17-12-9-19(6-5-11(12)16(18)20)25(21,22)14-4-2-3-13-15(14)24-8-7-23-13/h2-4,10H,5-9H2,1H3
InChIKeyWUSHLZGZYWGZNC-UHFFFAOYSA-N
XLogP0.30
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3-methyl-7-thiophen-2-ylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128999986
7-(3-bromothiophen-2-yl)sulfonyl-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 167935821
4-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane
CID 138808703
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperazine;hydrochloride
CID 119961717
7-[(5-chloro-1-benzothiophen-2-yl)sulfonyl]-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 128965069
(1S,5R)-7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155911620
4-[1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)piperidin-4-yl]pyrimidine
CID 128777201
[(3S,4S)-1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-4-methylpyrrolidin-3-yl]methanol
CID 129004172
5-(2-chlorophenyl)sulfonyl-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872730
N-methyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
CID 99130922
N-(2,3-dihydro-1-benzofuran-3-yl)-3-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 128999864
1-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-1,9-diazaspiro[4.5]decan-10-one
CID 163311194

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 127958484) is 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is Cn1cnc2c(c1=O)CCN(S(=O)(=O)c1cccc3c1OCCO3)C2.
What is the InChIKey of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WUSHLZGZYWGZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-18-10-17-12-9-19(6-5-11(12)16(18)20)25(21,22)14-4-2-3-13-15(14)24-8-7-23-13/h2-4,10H,5-9H2,1H3.
What are the key properties of 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 363.40 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)-3-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 127958484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).