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

C26H25N3O3 — CID 144624323

IUPAC(3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILES[H]/N=C/c1ccc(COc2ccc([C@@H](C#CC)CC(=O)O)cc2)cc1NCc1cccnc1
InChIInChI=1S/C26H25N3O3/c1-2-4-22(14-26(30)31)21-8-10-24(11-9-21)32-18-19-6-7-23(15-27)25(13-19)29-17-20-5-3-12-28-16-20/h3,5-13,15-16,22,27,29H,14,17-18H2,1H3,(H,30,31)/b27-15+/t22-/m0/s1
InChIKeyMWCGJOCXQMCOES-QYJQOTDOSA-N
MW427.50 g/mol
LogP4.85
Rot. Bonds10

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

(3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 144624323) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID144624323
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILES[H]/N=C/c1ccc(COc2ccc([C@@H](C#CC)CC(=O)O)cc2)cc1NCc1cccnc1
InChIInChI=1S/C26H25N3O3/c1-2-4-22(14-26(30)31)21-8-10-24(11-9-21)32-18-19-6-7-23(15-27)25(13-19)29-17-20-5-3-12-28-16-20/h3,5-13,15-16,22,27,29H,14,17-18H2,1H3,(H,30,31)/b27-15+/t22-/m0/s1
InChIKeyMWCGJOCXQMCOES-QYJQOTDOSA-N
XLogP4.85
TPSA95.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid with MolForge

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Related Compounds

(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-[[4-methanimidoyl-3-(methylamino)phenyl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoic acid
CID 144624243
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3S)-3-[4-[[1-(2,2-dimethylpropyl)indazol-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 90133187
(3S)-3-[4-[[3-[[pyridin-4-ylmethyl(thiophen-3-ylmethyl)amino]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 134134433
3-[4-[[3-(2-methoxy-3-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]hex-4-ynoic acid
CID 121268314
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
2-[2-methanimidoyl-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]anilino]acetic acid
CID 154931289

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 144624323) is (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid is [H]/N=C/c1ccc(COc2ccc([C@@H](C#CC)CC(=O)O)cc2)cc1NCc1cccnc1.
What is the InChIKey of (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is MWCGJOCXQMCOES-QYJQOTDOSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-2-4-22(14-26(30)31)21-8-10-24(11-9-21)32-18-19-6-7-23(15-27)25(13-19)29-17-20-5-3-12-28-16-20/h3,5-13,15-16,22,27,29H,14,17-18H2,1H3,(H,30,31)/b27-15+/t22-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 427.50 g/mol, XLogP of 4.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-methanimidoyl-3-(pyridin-3-ylmethylamino)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 144624323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).