(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

C31H33NO3 — CID 86279704

IUPAC(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C31H33NO3/c1-2-6-29(21-31(33)34)27-13-15-30(16-14-27)35-23-25-11-9-24(10-12-25)22-32-19-17-28(18-20-32)26-7-4-3-5-8-26/h3-5,7-16,28-29H,17-23H2,1H3,(H,33,34)/t29-/m0/s1
InChIKeyXDUVJJLGCMCRIQ-LJAQVGFWSA-N
MW467.61 g/mol
LogP6.23
Rot. Bonds9

About (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 86279704) has the molecular formula C31H33NO3 and a molecular weight of 467.61 g/mol. Its IUPAC name is (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID86279704
Molecular FormulaC31H33NO3
Molecular Weight467.61 g/mol
Exact Mass467.25
IUPAC Name(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C31H33NO3/c1-2-6-29(21-31(33)34)27-13-15-30(16-14-27)35-23-25-11-9-24(10-12-25)22-32-19-17-28(18-20-32)26-7-4-3-5-8-26/h3-5,7-16,28-29H,17-23H2,1H3,(H,33,34)/t29-/m0/s1
InChIKeyXDUVJJLGCMCRIQ-LJAQVGFWSA-N
XLogP6.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-[4-[[4-[(3-phenylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-enoic acid
CID 141479667
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
(3S)-3-[4-[2-[4-[[4-(4-methylsulfonylphenyl)piperidin-1-yl]methyl]phenyl]ethyl]phenyl]hex-4-ynoic acid
CID 86279175
3-[4-[[4-[(1-phenylspiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 58230602
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
3-[4-[[4-[[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118675531
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
formic acid;(3S)-3-[4-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 158780540
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 86279704) is (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is XDUVJJLGCMCRIQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33NO3/c1-2-6-29(21-31(33)34)27-13-15-30(16-14-27)35-23-25-11-9-24(10-12-25)22-32-19-17-28(18-20-32)26-7-4-3-5-8-26/h3-5,7-16,28-29H,17-23H2,1H3,(H,33,34)/t29-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 467.61 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 86279704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).