3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

C29H35NO4 — CID 170588946

IUPAC3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCC(C)(C)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C29H35NO4/c1-29(2)15-17-30(18-16-29)19-21-11-13-25(33-3)27(28(21)34-4)24-10-6-8-22-20(12-14-26(31)32)7-5-9-23(22)24/h5-11,13H,12,14-19H2,1-4H3,(H,31,32)
InChIKeyBQYSZMCMYDEPLK-UHFFFAOYSA-N
MW461.60 g/mol
LogP6.16
Rot. Bonds8

About 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid

3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (PubChem CID 170588946) has the molecular formula C29H35NO4 and a molecular weight of 461.60 g/mol. Its IUPAC name is 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
PubChem CID170588946
Molecular FormulaC29H35NO4
Molecular Weight461.60 g/mol
Exact Mass461.26
IUPAC Name3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
SMILESCOc1ccc(CN2CCC(C)(C)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12
InChIInChI=1S/C29H35NO4/c1-29(2)15-17-30(18-16-29)19-21-11-13-25(33-3)27(28(21)34-4)24-10-6-8-22-20(12-14-26(31)32)7-5-9-23(22)24/h5-11,13H,12,14-19H2,1-4H3,(H,31,32)
InChIKeyBQYSZMCMYDEPLK-UHFFFAOYSA-N
XLogP6.16
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
(Z)-3-[3-(1-aminoethenyl)-2,4-difluorophenyl]-4-methyliminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177033028
(Z)-3-[3-(1-aminoethenyl)-2-fluoro-4-methylphenyl]-4-iminopent-2-en-2-amine;3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032720
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-[4-(6-azaspiro[2.5]octan-6-ylmethyl)-2,6-diethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031880
3-[[2,4-dimethoxy-3-(5-propylnaphthalen-1-yl)phenyl]methyl]-6,6-difluoro-3-azabicyclo[3.1.1]heptane
CID 177032459
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
1-[4-(3,3-difluorocyclobutyl)-2-fluoro-6-methylphenyl]ethenamine;3-[5-[2,6-dimethoxy-3-[2-(4-methylpiperidin-1-yl)ethyl]phenyl]naphthalen-1-yl]propanoic acid
CID 177031901
2-[2-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]acetic acid
CID 113314657
3-[5-(3-cyclobutyl-2,6-dimethoxyphenyl)naphthalen-1-yl]propanoic acid;1-(2-fluoro-6-methylphenyl)ethenamine
CID 177032926
(2S)-2-[[1-(4,4-difluorooxolan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-[(4,4-difluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 170406568
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid (CID 170588946) is 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is COc1ccc(CN2CCC(C)(C)CC2)c(OC)c1-c1cccc2c(CCC(=O)O)cccc12.
What is the InChIKey of 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
The InChIKey is BQYSZMCMYDEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO4/c1-29(2)15-17-30(18-16-29)19-21-11-13-25(33-3)27(28(21)34-4)24-10-6-8-22-20(12-14-26(31)32)7-5-9-23(22)24/h5-11,13H,12,14-19H2,1-4H3,(H,31,32).
What are the key properties of 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid?
3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid has a molecular weight of 461.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(4,4-dimethylpiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170588946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).