[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone

C27H25N3O3S — CID 149020836

IUPAC[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(Cc3ccccn3)C2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H25N3O3S/c1-19-14-22(27(31)30-16-20(17-30)15-24-8-2-3-12-28-24)10-11-23(19)18-34(32,33)25-9-4-6-21-7-5-13-29-26(21)25/h2-14,20H,15-18H2,1H3
InChIKeyQDKVAZFJOBTFRO-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.23
Rot. Bonds6

About [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone

[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone (PubChem CID 149020836) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
PubChem CID149020836
Molecular FormulaC27H25N3O3S
Molecular Weight471.58 g/mol
Exact Mass471.16
IUPAC Name[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(Cc3ccccn3)C2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H25N3O3S/c1-19-14-22(27(31)30-16-20(17-30)15-24-8-2-3-12-28-24)10-11-23(19)18-34(32,33)25-9-4-6-21-7-5-13-29-26(21)25/h2-14,20H,15-18H2,1H3
InChIKeyQDKVAZFJOBTFRO-UHFFFAOYSA-N
XLogP4.23
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone with MolForge

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Related Compounds

[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
CID 147745228
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 59635226
[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
CID 148521070
[4-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
8-[4-(pyridin-2-ylmethyl)piperidin-1-yl]sulfonylquinoline
CID 99816764
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 59634778
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 161069990
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(3-methoxy-4-pyridinyl)piperazin-1-yl]methanone
CID 157339023
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
[4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 148989727

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone?
The IUPAC name of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone (CID 149020836) is [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone.
What is the SMILES notation for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone?
The canonical SMILES for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone is Cc1cc(C(=O)N2CC(Cc3ccccn3)C2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone?
The InChIKey is QDKVAZFJOBTFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-19-14-22(27(31)30-16-20(17-30)15-24-8-2-3-12-28-24)10-11-23(19)18-34(32,33)25-9-4-6-21-7-5-13-29-26(21)25/h2-14,20H,15-18H2,1H3.
What are the key properties of [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone?
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone has a molecular weight of 471.58 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 149020836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).