4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one

C16H18ClN5O3S — CID 175651645

IUPAC4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ncccc2S(C)(=O)=O)c(Cl)c1=O
InChIInChI=1S/C16H18ClN5O3S/c1-20-16(23)14(17)12(7-19-20)21-8-10-6-11(9-21)22(10)15-13(26(2,24)25)4-3-5-18-15/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyGBHKZLXDVPDMKT-UHFFFAOYSA-N
MW395.87 g/mol
LogP0.70
Rot. Bonds3

About 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one

4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one (PubChem CID 175651645) has the molecular formula C16H18ClN5O3S and a molecular weight of 395.87 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
PubChem CID175651645
Molecular FormulaC16H18ClN5O3S
Molecular Weight395.87 g/mol
Exact Mass395.08
IUPAC Name4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one
SMILESCn1ncc(N2CC3CC(C2)N3c2ncccc2S(C)(=O)=O)c(Cl)c1=O
InChIInChI=1S/C16H18ClN5O3S/c1-20-16(23)14(17)12(7-19-20)21-8-10-6-11(9-21)22(10)15-13(26(2,24)25)4-3-5-18-15/h3-5,7,10-11H,6,8-9H2,1-2H3
InChIKeyGBHKZLXDVPDMKT-UHFFFAOYSA-N
XLogP0.70
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one (CID 175651645) is 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one is Cn1ncc(N2CC3CC(C2)N3c2ncccc2S(C)(=O)=O)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
The InChIKey is GBHKZLXDVPDMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3S/c1-20-16(23)14(17)12(7-19-20)21-8-10-6-11(9-21)22(10)15-13(26(2,24)25)4-3-5-18-15/h3-5,7,10-11H,6,8-9H2,1-2H3.
What are the key properties of 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one?
4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one has a molecular weight of 395.87 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-[6-(3-methylsulfonyl-2-pyridinyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridazin-3-one is sourced from PubChem (CID 175651645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).