2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

C21H23N5O2S — CID 126925591

IUPAC2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCn1c(N2CCCC2Cn2nc3c(cc2=O)CSCC3)nc2ccccc2c1=O
InChIInChI=1S/C21H23N5O2S/c1-24-20(28)16-6-2-3-7-18(16)22-21(24)25-9-4-5-15(25)12-26-19(27)11-14-13-29-10-8-17(14)23-26/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3
InChIKeyOUDOZJJTYDTBGX-UHFFFAOYSA-N
MW409.52 g/mol
LogP1.95
Rot. Bonds3

About 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one

2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925591) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126925591
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCn1c(N2CCCC2Cn2nc3c(cc2=O)CSCC3)nc2ccccc2c1=O
InChIInChI=1S/C21H23N5O2S/c1-24-20(28)16-6-2-3-7-18(16)22-21(24)25-9-4-5-15(25)12-26-19(27)11-14-13-29-10-8-17(14)23-26/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3
InChIKeyOUDOZJJTYDTBGX-UHFFFAOYSA-N
XLogP1.95
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one with MolForge

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Related Compounds

2-[(1-methylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925583
2-[[1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925353
2-[2-[(3-imidazol-1-yl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-3-methylquinazolin-4-one
CID 126926657
2-[[1-(2-cyclopropylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925558
3-methyl-2-[3-[(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)methyl]azetidin-1-yl]quinazolin-4-one
CID 126928906
2-[[1-(6-methylpyridazin-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925365
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925393
2-[[1-(6-fluoro-1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925599
2-[[1-(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925595
2-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925367
2-[[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925593
2-[[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925541

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925591) is 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is Cn1c(N2CCCC2Cn2nc3c(cc2=O)CSCC3)nc2ccccc2c1=O.
What is the InChIKey of 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is OUDOZJJTYDTBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-24-20(28)16-6-2-3-7-18(16)22-21(24)25-9-4-5-15(25)12-26-19(27)11-14-13-29-10-8-17(14)23-26/h2-3,6-7,11,15H,4-5,8-10,12-13H2,1H3.
What are the key properties of 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 409.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methyl-4-oxoquinazolin-2-yl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).