3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid

C31H37NO4 — CID 177031880

IUPAC3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CC3)cc(OCC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C31H37NO4/c1-3-35-27-19-22(21-32-17-15-31(13-14-31)16-18-32)20-28(36-4-2)30(27)26-10-6-8-24-23(11-12-29(33)34)7-5-9-25(24)26/h5-10,19-20H,3-4,11-18,21H2,1-2H3,(H,33,34)
InChIKeyAWZRFEGDNAXOJX-UHFFFAOYSA-N
MW487.64 g/mol
LogP6.70
Rot. Bonds10

About 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid

3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 177031880) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID177031880
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CC3)cc(OCC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C31H37NO4/c1-3-35-27-19-22(21-32-17-15-31(13-14-31)16-18-32)20-28(36-4-2)30(27)26-10-6-8-24-23(11-12-29(33)34)7-5-9-25(24)26/h5-10,19-20H,3-4,11-18,21H2,1-2H3,(H,33,34)
InChIKeyAWZRFEGDNAXOJX-UHFFFAOYSA-N
XLogP6.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[4-[(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032087
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170588946
1-(1,4-dioxaspiro[4.5]decan-8-ylamino)cyclopropane-1-carboxamide;3-[5-[4-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032999
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
3-[5-[4-[(Z)-2-[ethyl(methyl)amino]but-2-enyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032511
4-(1,1-difluoroethyl)-1-(2,2-difluoropropyl)-N-ethylpiperidine-4-carboxamide;3-[5-[4-[(2-ethyl-4-fluoro-4-methylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032653
3-[5-[2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid;2-fluoro-6-methylbenzamide
CID 177032516
3-[3-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 172561262
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[2,6-dimethoxy-4-(piperidin-1-ylmethyl)phenyl]naphthalen-1-yl]propanoic acid
CID 177031767
8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-2-phenyl-2,8-diazaspiro[4.5]decane
CID 68720881
1-[2-[3,5-dimethoxy-4-(5-propylnaphthalen-1-yl)phenyl]ethyl]-4-(fluoromethyl)-4-methylpiperidine
CID 177032141

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 177031880) is 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid is CCOc1cc(CN2CCC3(CC2)CC3)cc(OCC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is AWZRFEGDNAXOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-3-35-27-19-22(21-32-17-15-31(13-14-31)16-18-32)20-28(36-4-2)30(27)26-10-6-8-24-23(11-12-29(33)34)7-5-9-25(24)26/h5-10,19-20H,3-4,11-18,21H2,1-2H3,(H,33,34).
What are the key properties of 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid?
3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 487.64 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177031880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).