(3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

C33H35NO3 — CID 67087246

IUPAC(3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H35NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-15,29H,16-24H2,1H3,(H,35,36)/t29-/m0/s1
InChIKeyWKVVLTUTCPYXBP-LJAQVGFWSA-N
MW493.65 g/mol
LogP6.33
Rot. Bonds8

About (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid

(3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 67087246) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID67087246
Molecular FormulaC33H35NO3
Molecular Weight493.65 g/mol
Exact Mass493.26
IUPAC Name(3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H35NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-15,29H,16-24H2,1H3,(H,35,36)/t29-/m0/s1
InChIKeyWKVVLTUTCPYXBP-LJAQVGFWSA-N
XLogP6.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 67087246) is (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CCc5ccccc54)CC3)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is WKVVLTUTCPYXBP-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H35NO3/c1-2-5-29(22-32(35)36)27-12-14-30(15-13-27)37-24-26-10-8-25(9-11-26)23-34-20-18-33(19-21-34)17-16-28-6-3-4-7-31(28)33/h3-4,6-15,29H,16-24H2,1H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 493.65 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 67087246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).