1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone

C31H44N2O5S — CID 130267524

IUPAC1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(C(C)(C)CCC(C)(C)c3ccc(OC4CCN(S(C)(=O)=O)C4)cc3)cc2)C1
InChIInChI=1S/C31H44N2O5S/c1-23(34)32-19-15-28(21-32)37-26-11-7-24(8-12-26)30(2,3)17-18-31(4,5)25-9-13-27(14-10-25)38-29-16-20-33(22-29)39(6,35)36/h7-14,28-29H,15-22H2,1-6H3
InChIKeyZDZMMNNVLDJLGE-UHFFFAOYSA-N
MW556.77 g/mol
LogP5.13
Rot. Bonds10

About 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone

1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone (PubChem CID 130267524) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone
PubChem CID130267524
Molecular FormulaC31H44N2O5S
Molecular Weight556.77 g/mol
Exact Mass556.30
IUPAC Name1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2ccc(C(C)(C)CCC(C)(C)c3ccc(OC4CCN(S(C)(=O)=O)C4)cc3)cc2)C1
InChIInChI=1S/C31H44N2O5S/c1-23(34)32-19-15-28(21-32)37-26-11-7-24(8-12-26)30(2,3)17-18-31(4,5)25-9-13-27(14-10-25)38-29-16-20-33(22-29)39(6,35)36/h7-14,28-29H,15-22H2,1-6H3
InChIKeyZDZMMNNVLDJLGE-UHFFFAOYSA-N
XLogP5.13
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
4-(1-acetylpiperidin-4-yl)oxybenzaldehyde
CID 23087524
N-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50945290
(3R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95119187
(4-tert-butylphenyl)-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methanone
CID 124568876
3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117470826
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
2,2-dimethyl-1-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]propan-1-one
CID 124568628
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone (CID 130267524) is 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(Oc2ccc(C(C)(C)CCC(C)(C)c3ccc(OC4CCN(S(C)(=O)=O)C4)cc3)cc2)C1.
What is the InChIKey of 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone?
The InChIKey is ZDZMMNNVLDJLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-23(34)32-19-15-28(21-32)37-26-11-7-24(8-12-26)30(2,3)17-18-31(4,5)25-9-13-27(14-10-25)38-29-16-20-33(22-29)39(6,35)36/h7-14,28-29H,15-22H2,1-6H3.
What are the key properties of 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone?
1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone has a molecular weight of 556.77 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2,5-dimethyl-5-[4-(1-methylsulfonylpyrrolidin-3-yl)oxyphenyl]hexan-2-yl]phenoxy]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130267524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).