[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate

C28H25N3O5S — CID 147745228

IUPAC[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
SMILESCc1cc(C(=O)N2CC(OC(=O)Cc3ccccn3)C2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H25N3O5S/c1-19-14-21(28(33)31-16-24(17-31)36-26(32)15-23-8-2-3-12-29-23)10-11-22(19)18-37(34,35)25-9-4-6-20-7-5-13-30-27(20)25/h2-14,24H,15-18H2,1H3
InChIKeyHBDDQRFJOCQBNE-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.52
Rot. Bonds7

About [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate

[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate (PubChem CID 147745228) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate.

Molecular Properties

Compound Name[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
PubChem CID147745228
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
SMILESCc1cc(C(=O)N2CC(OC(=O)Cc3ccccn3)C2)ccc1CS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H25N3O5S/c1-19-14-21(28(33)31-16-24(17-31)36-26(32)15-23-8-2-3-12-29-23)10-11-22(19)18-37(34,35)25-9-4-6-20-7-5-13-30-27(20)25/h2-14,24H,15-18H2,1H3
InChIKeyHBDDQRFJOCQBNE-UHFFFAOYSA-N
XLogP3.52
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate with MolForge

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Related Compounds

[1-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate
CID 148521070
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[3-(pyridin-2-ylmethyl)azetidin-1-yl]methanone
CID 149020836
[3-methyl-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 59635226
[1-[4-(quinolin-8-ylsulfonylamino)benzoyl]azetidin-3-yl] pyridine-2-carboxylate
CID 57383378
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
[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-methyl-3-(pyridin-2-ylmethylamino)phenyl]-[(3S)-3-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 129458362
phenyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159052028
cyclopentyl 4-[3-methyl-4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxylate
CID 59634947
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125

Frequently Asked Questions

What is the IUPAC name of [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
The IUPAC name of [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate (CID 147745228) is [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate.
What is the SMILES notation for [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
The canonical SMILES for [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate is Cc1cc(C(=O)N2CC(OC(=O)Cc3ccccn3)C2)ccc1CS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
The InChIKey is HBDDQRFJOCQBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-19-14-21(28(33)31-16-24(17-31)36-26(32)15-23-8-2-3-12-29-23)10-11-22(19)18-37(34,35)25-9-4-6-20-7-5-13-30-27(20)25/h2-14,24H,15-18H2,1H3.
What are the key properties of [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate?
[1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate has a molecular weight of 515.59 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-methyl-4-(quinolin-8-ylsulfonylmethyl)benzoyl]azetidin-3-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 147745228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).