5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine

C27H29NO4S — CID 144863726

IUPAC5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine
SMILESCc1cc(OCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)CC2CC32)c1
InChIInChI=1S/C27H29NO4S/c1-18-11-27(31-9-4-10-33(2,29)30)28-16-26(18)20-6-3-5-19(12-20)17-32-23-7-8-24-21(14-23)13-22-15-25(22)24/h3,5-8,11-12,14,16,22,25H,4,9-10,13,15,17H2,1-2H3
InChIKeyYEHGYINBTUXWRF-UHFFFAOYSA-N
MW463.60 g/mol
LogP5.11
Rot. Bonds9

About 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine

5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine (PubChem CID 144863726) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine.

Molecular Properties

Compound Name5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine
PubChem CID144863726
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine
SMILESCc1cc(OCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)CC2CC32)c1
InChIInChI=1S/C27H29NO4S/c1-18-11-27(31-9-4-10-33(2,29)30)28-16-26(18)20-6-3-5-19(12-20)17-32-23-7-8-24-21(14-23)13-22-15-25(22)24/h3,5-8,11-12,14,16,22,25H,4,9-10,13,15,17H2,1-2H3
InChIKeyYEHGYINBTUXWRF-UHFFFAOYSA-N
XLogP5.11
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
3-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)-2,4-difluorophenyl]-2,4-dimethyl-6-(3-methylsulfonylpropoxy)pyridine
CID 144870885
8-[[2-fluoro-5-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 144825588
4-[4-[3-[[(4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3-(trifluoromethyl)phenoxy]-2-methylbutan-2-ol
CID 144562973
(2R)-8-[[2-fluoro-5-[4-methyl-6-(3-methylsulfinylpropoxy)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
CID 155149063
2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-3-methylidene-1,2-dihydroinden-1-yl]acetic acid
CID 91663309
5-[4-[3-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)phenyl]-3,5-dimethylphenoxy]-2,2-dimethylpentanenitrile;ethyl formate
CID 144562832
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
4-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
CID 72549655
4-[[5-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]-2-fluorophenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123817079
2-[4-[[3-[2,5-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]phenyl]-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
CID 67986972
2-[6-[[3-[2-(hydroxymethyl)-6-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 121471794

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine?
The IUPAC name of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine (CID 144863726) is 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine.
What is the SMILES notation for 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine?
The canonical SMILES for 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine is Cc1cc(OCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)CC2CC32)c1.
What is the InChIKey of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine?
The InChIKey is YEHGYINBTUXWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-18-11-27(31-9-4-10-33(2,29)30)28-16-26(18)20-6-3-5-19(12-20)17-32-23-7-8-24-21(14-23)13-22-15-25(22)24/h3,5-8,11-12,14,16,22,25H,4,9-10,13,15,17H2,1-2H3.
What are the key properties of 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine?
5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine has a molecular weight of 463.60 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yloxymethyl)phenyl]-4-methyl-2-(3-methylsulfonylpropoxy)pyridine is sourced from PubChem (CID 144863726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).