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

C20H30N4O2S — CID 126925526

IUPAC2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=C1CCCCCN1CCN1CCCC1Cn1nc2c(cc1=O)CSCC2
InChIInChI=1S/C20H30N4O2S/c25-19-6-2-1-3-8-23(19)11-10-22-9-4-5-17(22)14-24-20(26)13-16-15-27-12-7-18(16)21-24/h13,17H,1-12,14-15H2
InChIKeyADDFJFDUJDRMLB-UHFFFAOYSA-N
MW390.55 g/mol
LogP1.90
Rot. Bonds5

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

2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126925526) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126925526
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESO=C1CCCCCN1CCN1CCCC1Cn1nc2c(cc1=O)CSCC2
InChIInChI=1S/C20H30N4O2S/c25-19-6-2-1-3-8-23(19)11-10-22-9-4-5-17(22)14-24-20(26)13-16-15-27-12-7-18(16)21-24/h13,17H,1-12,14-15H2
InChIKeyADDFJFDUJDRMLB-UHFFFAOYSA-N
XLogP1.90
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]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-[2-(2-oxopiperidin-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925527
2-[[1-(2-pyrazol-1-ylethyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925386
2-[(1-methylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925583
2-[[1-[2-(4-methylpyrazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925517
2-[(1-cyclopentylpyrrolidin-2-yl)methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925370
2-[[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-ylmethyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925446
N-[[1-[2-(3-oxo-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-2-yl)ethyl]piperidin-2-yl]methyl]cyclopropanecarboxamide
CID 126938491
2-[[1-[(2-cyclobutylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925456
2-[[1-[(2-methyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925488
2-[[1-(cyclopent-3-ene-1-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925314
2-[[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126925475
2-[2-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
CID 126938587

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126925526) is 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is O=C1CCCCCN1CCN1CCCC1Cn1nc2c(cc1=O)CSCC2.
What is the InChIKey of 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is ADDFJFDUJDRMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c25-19-6-2-1-3-8-23(19)11-10-22-9-4-5-17(22)14-24-20(26)13-16-15-27-12-7-18(16)21-24/h13,17H,1-12,14-15H2.
What are the key properties of 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 390.55 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(2-oxoazepan-1-yl)ethyl]pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126925526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).