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

C33H33NO3 — CID 51049992

IUPAC(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H33NO3/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/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
InChIKeyFHRWHNJJQGSCQC-LJAQVGFWSA-N
MW491.63 g/mol
LogP6.41
Rot. Bonds8

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

(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 51049992) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID51049992
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
SMILESCC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1
InChIInChI=1S/C33H33NO3/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/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1
InChIKeyFHRWHNJJQGSCQC-LJAQVGFWSA-N
XLogP6.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 51049992) is (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[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)cc2)cc1.
What is the InChIKey of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is FHRWHNJJQGSCQC-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33NO3/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/h3-4,6-17,29H,18-24H2,1H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 491.63 g/mol, XLogP of 6.41, 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[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 51049992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).