3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid

C25H28N2O6S — CID 40843280

IUPAC3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid
SMILESCc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC(=O)O
InChIInChI=1S/C25H28N2O6S/c1-16-14-26(15-17(2)33-16)34(31,32)20-8-6-7-19(13-20)25(30)24-18(3)21(10-11-23(28)29)27-12-5-4-9-22(24)27/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyUFMQIRPRTSEEIJ-IAGOWNOFSA-N
MW484.57 g/mol
LogP3.29
Rot. Bonds7

About 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid

3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid (PubChem CID 40843280) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid
PubChem CID40843280
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid
SMILESCc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC(=O)O
InChIInChI=1S/C25H28N2O6S/c1-16-14-26(15-17(2)33-16)34(31,32)20-8-6-7-19(13-20)25(30)24-18(3)21(10-11-23(28)29)27-12-5-4-9-22(24)27/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,28,29)/t16-,17-/m1/s1
InChIKeyUFMQIRPRTSEEIJ-IAGOWNOFSA-N
XLogP3.29
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid with MolForge

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Related Compounds

[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-(2-methylindolizin-3-yl)methanone
CID 2326626
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-hydroxy-2-phenylethyl)benzamide
CID 55370203
methyl 3-[benzyl-[3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]amino]propanoate
CID 55512994
(2-methylphenyl)methyl 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16578208
(2-methylphenyl)methyl 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 8661132
3-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]sulfonylbenzoic acid
CID 102932309
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 51695432
[(1S)-2-oxo-1,2-diphenylethyl] 3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25398309
2-methyl-3-(3-morpholin-4-ylsulfonylbenzoyl)indolizine-1-carbaldehyde
CID 3856991

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid (CID 40843280) is 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid is Cc1c(C(=O)c2cccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)c2)c2ccccn2c1CCC(=O)O.
What is the InChIKey of 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid?
The InChIKey is UFMQIRPRTSEEIJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-16-14-26(15-17(2)33-16)34(31,32)20-8-6-7-19(13-20)25(30)24-18(3)21(10-11-23(28)29)27-12-5-4-9-22(24)27/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3,(H,28,29)/t16-,17-/m1/s1.
What are the key properties of 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid?
3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid has a molecular weight of 484.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]-2-methylindolizin-3-yl]propanoic acid is sourced from PubChem (CID 40843280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).