formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C26H31NO5 — CID 158780540

IUPACformic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCCCC3)c2)cc1.O=CO
InChIInChI=1S/C25H29NO3.CH2O2/c1-2-7-23(17-25(27)28)22-10-12-24(13-11-22)29-19-21-9-6-8-20(16-21)18-26-14-4-3-5-15-26;2-1-3/h6,8-13,16,23H,3-5,14-15,17-19H2,1H3,(H,27,28);1H,(H,2,3)/t23-;/m0./s1
InChIKeyIRAGHCWODIWYBL-BQAIUKQQSA-N
MW437.54 g/mol
LogP4.53
Rot. Bonds8

About formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 158780540) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Nameformic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID158780540
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Nameformic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCCCC3)c2)cc1.O=CO
InChIInChI=1S/C25H29NO3.CH2O2/c1-2-7-23(17-25(27)28)22-10-12-24(13-11-22)29-19-21-9-6-8-20(16-21)18-26-14-4-3-5-15-26;2-1-3/h6,8-13,16,23H,3-5,14-15,17-19H2,1H3,(H,27,28);1H,(H,2,3)/t23-;/m0./s1
InChIKeyIRAGHCWODIWYBL-BQAIUKQQSA-N
XLogP4.53
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
3-[4-[[3-[(2-formyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511136
3-[4-[[3-[formyloxy(pyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 123570252
3-[4-[[3-[(2-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511095
(3S)-3-[4-[[3-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511103
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[[3-[(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511122
(3S)-3-[4-[[3-[[2-(dimethylamino)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195987
3-[4-[[3-[(2-acetyloxy-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 122511148
3-[4-[[3-[[2-(methylaminomethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118195960
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704

Frequently Asked Questions

What is the IUPAC name of formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 158780540) is formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CN3CCCCC3)c2)cc1.O=CO.
What is the InChIKey of formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is IRAGHCWODIWYBL-BQAIUKQQSA-N. The full InChI is InChI=1S/C25H29NO3.CH2O2/c1-2-7-23(17-25(27)28)22-10-12-24(13-11-22)29-19-21-9-6-8-20(16-21)18-26-14-4-3-5-15-26;2-1-3/h6,8-13,16,23H,3-5,14-15,17-19H2,1H3,(H,27,28);1H,(H,2,3)/t23-;/m0./s1.
What are the key properties of formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 437.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 158780540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).