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

C18H29N5O3S — CID 126919163

IUPAC3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol
SMILESCN(CC1(O)CCCN(S(C)(=O)=O)C1)C1CN(c2cc3c(nn2)CCC3)C1
InChIInChI=1S/C18H29N5O3S/c1-21(12-18(24)7-4-8-23(13-18)27(2,25)26)15-10-22(11-15)17-9-14-5-3-6-16(14)19-20-17/h9,15,24H,3-8,10-13H2,1-2H3
InChIKeyLLXDPWPCQMWTOO-UHFFFAOYSA-N
MW395.53 g/mol
LogP-0.13
Rot. Bonds5

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

3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol (PubChem CID 126919163) has the molecular formula C18H29N5O3S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol
PubChem CID126919163
Molecular FormulaC18H29N5O3S
Molecular Weight395.53 g/mol
Exact Mass395.20
IUPAC Name3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol
SMILESCN(CC1(O)CCCN(S(C)(=O)=O)C1)C1CN(c2cc3c(nn2)CCC3)C1
InChIInChI=1S/C18H29N5O3S/c1-21(12-18(24)7-4-8-23(13-18)27(2,25)26)15-10-22(11-15)17-9-14-5-3-6-16(14)19-20-17/h9,15,24H,3-8,10-13H2,1-2H3
InChIKeyLLXDPWPCQMWTOO-UHFFFAOYSA-N
XLogP-0.13
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
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-methylsulfonylpiperidin-3-ol?
The IUPAC name of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol (CID 126919163) is 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-3-ol?
The canonical SMILES for 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol is CN(CC1(O)CCCN(S(C)(=O)=O)C1)C1CN(c2cc3c(nn2)CCC3)C1.
What is the InChIKey of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is LLXDPWPCQMWTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3S/c1-21(12-18(24)7-4-8-23(13-18)27(2,25)26)15-10-22(11-15)17-9-14-5-3-6-16(14)19-20-17/h9,15,24H,3-8,10-13H2,1-2H3.
What are the key properties of 3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol?
3-[[[1-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)azetidin-3-yl]-methylamino]methyl]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 395.53 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 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-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 126919163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).