About (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
(3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 162674654) has the molecular formula C33H32ClNO3
and a molecular weight of 526.08 g/mol. Its IUPAC name is (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
Molecular Properties
| Compound Name | (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid |
|---|
| PubChem CID | 162674654 |
|---|
| Molecular Formula | C33H32ClNO3 |
|---|
| Molecular Weight | 526.08 g/mol |
|---|
| Exact Mass | 525.21 |
|---|
| IUPAC Name | (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid |
|---|
| SMILES | CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(Cl)c2)cc1 |
|---|
| InChI | InChI=1S/C33H32ClNO3/c1-2-5-27(21-32(36)37)25-10-12-29(13-11-25)38-23-24-8-9-28(31(34)20-24)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,36,37)/t27-/m0/s1 |
|---|
| InChIKey | QBCNRSGMLSPYQX-MHZLTWQESA-N |
|---|
| XLogP | 7.06 |
|---|
| TPSA | 49.77 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 526.08 |
| LogP ≤ 5 | 7.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-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-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 162674654) is (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(Cl)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is QBCNRSGMLSPYQX-MHZLTWQESA-N. The full InChI is InChI=1S/C33H32ClNO3/c1-2-5-27(21-32(36)37)25-10-12-29(13-11-25)38-23-24-8-9-28(31(34)20-24)22-35-18-16-33(17-19-35)15-14-26-6-3-4-7-30(26)33/h3-4,6-15,20,27H,16-19,21-23H2,1H3,(H,36,37)/t27-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 526.08 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[[3-chloro-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 162674654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).