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

C20H30N4O3S — CID 126929207

IUPAC2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCC(=O)N1CCCCC(O)(CN2CC(Cn3nc4c(cc3=O)CSCC4)C2)C1
InChIInChI=1S/C20H30N4O3S/c1-15(25)23-6-3-2-5-20(27,14-23)13-22-9-16(10-22)11-24-19(26)8-17-12-28-7-4-18(17)21-24/h8,16,27H,2-7,9-14H2,1H3
InChIKeyUUFXXCNYPGRHKN-UHFFFAOYSA-N
MW406.55 g/mol
LogP0.73
Rot. Bonds4

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

2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (PubChem CID 126929207) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
PubChem CID126929207
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC Name2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one
SMILESCC(=O)N1CCCCC(O)(CN2CC(Cn3nc4c(cc3=O)CSCC4)C2)C1
InChIInChI=1S/C20H30N4O3S/c1-15(25)23-6-3-2-5-20(27,14-23)13-22-9-16(10-22)11-24-19(26)8-17-12-28-7-4-18(17)21-24/h8,16,27H,2-7,9-14H2,1H3
InChIKeyUUFXXCNYPGRHKN-UHFFFAOYSA-N
XLogP0.73
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The IUPAC name of 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one (CID 126929207) is 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The canonical SMILES for 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is CC(=O)N1CCCCC(O)(CN2CC(Cn3nc4c(cc3=O)CSCC4)C2)C1.
What is the InChIKey of 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
The InChIKey is UUFXXCNYPGRHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-15(25)23-6-3-2-5-20(27,14-23)13-22-9-16(10-22)11-24-19(26)8-17-12-28-7-4-18(17)21-24/h8,16,27H,2-7,9-14H2,1H3.
What are the key properties of 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one?
2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one has a molecular weight of 406.55 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]azetidin-3-yl]methyl]-7,8-dihydro-5H-thiopyrano[4,3-c]pyridazin-3-one is sourced from PubChem (CID 126929207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).