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

C34H35NO3 — CID 162673875

IUPAC(3S)-3-[4-[[3-methyl-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)c(C)c2)cc1
InChIInChI=1S/C34H35NO3/c1-3-6-29(22-33(36)37)27-11-13-31(14-12-27)38-24-26-9-10-30(25(2)21-26)23-35-19-17-34(18-20-35)16-15-28-7-4-5-8-32(28)34/h4-5,7-16,21,29H,17-20,22-24H2,1-2H3,(H,36,37)/t29-/m0/s1
InChIKeyGGKYTKCGFFHJRU-LJAQVGFWSA-N
MW505.66 g/mol
LogP6.72
Rot. Bonds8

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

(3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (PubChem CID 162673875) has the molecular formula C34H35NO3 and a molecular weight of 505.66 g/mol. Its IUPAC name is (3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
PubChem CID162673875
Molecular FormulaC34H35NO3
Molecular Weight505.66 g/mol
Exact Mass505.26
IUPAC Name(3S)-3-[4-[[3-methyl-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)c(C)c2)cc1
InChIInChI=1S/C34H35NO3/c1-3-6-29(22-33(36)37)27-11-13-31(14-12-27)38-24-26-9-10-30(25(2)21-26)23-35-19-17-34(18-20-35)16-15-28-7-4-5-8-32(28)34/h4-5,7-16,21,29H,17-20,22-24H2,1-2H3,(H,36,37)/t29-/m0/s1
InChIKeyGGKYTKCGFFHJRU-LJAQVGFWSA-N
XLogP6.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.72
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-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of (3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid (CID 162673875) is (3S)-3-[4-[[3-methyl-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-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for (3S)-3-[4-[[3-methyl-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(C)c2)cc1.
What is the InChIKey of (3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is GGKYTKCGFFHJRU-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H35NO3/c1-3-6-29(22-33(36)37)27-11-13-31(14-12-27)38-24-26-9-10-30(25(2)21-26)23-35-19-17-34(18-20-35)16-15-28-7-4-5-8-32(28)34/h4-5,7-16,21,29H,17-20,22-24H2,1-2H3,(H,36,37)/t29-/m0/s1.
What are the key properties of (3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid?
(3S)-3-[4-[[3-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 505.66 g/mol, XLogP of 6.72, 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-methyl-4-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 162673875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).