(3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C26H26N2O3 — CID 134150969

IUPAC(3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccncc3)c2)cc1
InChIInChI=1S/C26H26N2O3/c1-2-4-24(16-26(29)30)23-7-9-25(10-8-23)31-19-22-6-3-5-21(15-22)18-28-17-20-11-13-27-14-12-20/h3,5-15,24,28H,16-19H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyYHNXYNSFGGPDBB-DEOSSOPVSA-N
MW414.51 g/mol
LogP4.53
Rot. Bonds10

About (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 134150969) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID134150969
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name(3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccncc3)c2)cc1
InChIInChI=1S/C26H26N2O3/c1-2-4-24(16-26(29)30)23-7-9-25(10-8-23)31-19-22-6-3-5-21(15-22)18-28-17-20-11-13-27-14-12-20/h3,5-15,24,28H,16-19H2,1H3,(H,29,30)/t24-/m0/s1
InChIKeyYHNXYNSFGGPDBB-DEOSSOPVSA-N
XLogP4.53
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 134150969) is (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(CNCc3ccncc3)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is YHNXYNSFGGPDBB-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-2-4-24(16-26(29)30)23-7-9-25(10-8-23)31-19-22-6-3-5-21(15-22)18-28-17-20-11-13-27-14-12-20/h3,5-15,24,28H,16-19H2,1H3,(H,29,30)/t24-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 414.51 g/mol, XLogP of 4.53, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-[(pyridin-4-ylmethylamino)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 134150969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).