3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol

C17H27N5O3S — CID 126918714

IUPAC3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CNCC2CN(c3cc4c(nn3)CCC4)C2)C1
InChIInChI=1S/C17H27N5O3S/c1-26(24,25)22-6-5-17(23,12-22)11-18-8-13-9-21(10-13)16-7-14-3-2-4-15(14)19-20-16/h7,13,18,23H,2-6,8-12H2,1H3
InChIKeyHYJJXQHEUUXUHO-UHFFFAOYSA-N
MW381.50 g/mol
LogP-0.61
Rot. Bonds6

About 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol

3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol (PubChem CID 126918714) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol
PubChem CID126918714
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CNCC2CN(c3cc4c(nn3)CCC4)C2)C1
InChIInChI=1S/C17H27N5O3S/c1-26(24,25)22-6-5-17(23,12-22)11-18-8-13-9-21(10-13)16-7-14-3-2-4-15(14)19-20-16/h7,13,18,23H,2-6,8-12H2,1H3
InChIKeyHYJJXQHEUUXUHO-UHFFFAOYSA-N
XLogP-0.61
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol?
The IUPAC name of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol (CID 126918714) is 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol.
What is the SMILES notation for 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol?
The canonical SMILES for 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol is CS(=O)(=O)N1CCC(O)(CNCC2CN(c3cc4c(nn3)CCC4)C2)C1.
What is the InChIKey of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol?
The InChIKey is HYJJXQHEUUXUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-26(24,25)22-6-5-17(23,12-22)11-18-8-13-9-21(10-13)16-7-14-3-2-4-15(14)19-20-16/h7,13,18,23H,2-6,8-12H2,1H3.
What are the key properties of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol?
3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol has a molecular weight of 381.50 g/mol, XLogP of -0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]methylamino]methyl]-1-methylsulfonylpyrrolidin-3-ol is sourced from PubChem (CID 126918714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).