3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

C25H27N3O3 — CID 23159946

IUPAC3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC(c4cnccn4)C3)cc2)cc1
InChIInChI=1S/C25H27N3O3/c29-25(30)10-7-19-5-8-23(9-6-19)31-18-21-3-1-20(2-4-21)16-28-14-11-22(17-28)24-15-26-12-13-27-24/h1-6,8-9,12-13,15,22H,7,10-11,14,16-18H2,(H,29,30)
InChIKeyRCNUHJBCTPTHOL-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.06
Rot. Bonds9

About 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid

3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 23159946) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID23159946
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCC(c4cnccn4)C3)cc2)cc1
InChIInChI=1S/C25H27N3O3/c29-25(30)10-7-19-5-8-23(9-6-19)31-18-21-3-1-20(2-4-21)16-28-14-11-22(17-28)24-15-26-12-13-27-24/h1-6,8-9,12-13,15,22H,7,10-11,14,16-18H2,(H,29,30)
InChIKeyRCNUHJBCTPTHOL-UHFFFAOYSA-N
XLogP4.06
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

2-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrazine
CID 110256923
2-[(3R)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95823928
2-[4-[[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methyl]phenoxy]acetic acid
CID 124977007
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
2-[4-[[(3S,4S)-3,4-dihydroxypiperidin-1-yl]methyl]phenoxy]acetic acid
CID 74233182
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 82051730
2-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]pyrazine
CID 95829511
2-[4-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 125441615
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134130823

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid (CID 23159946) is 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCC(c4cnccn4)C3)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is RCNUHJBCTPTHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-25(30)10-7-19-5-8-23(9-6-19)31-18-21-3-1-20(2-4-21)16-28-14-11-22(17-28)24-15-26-12-13-27-24/h1-6,8-9,12-13,15,22H,7,10-11,14,16-18H2,(H,29,30).
What are the key properties of 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 417.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23159946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).