3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

C30H42N2O5 — CID 146337292

IUPAC3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(COCC(C)(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C30H42N2O5/c1-30(2,3)20-36-19-24-7-8-25(35-4)16-27(24)32-13-10-21(11-14-32)18-37-28-15-23(9-12-31-28)26(17-29(33)34)22-5-6-22/h7-9,12,15-16,21-22,26H,5-6,10-11,13-14,17-20H2,1-4H3,(H,33,34)
InChIKeyVDJGKTICDRWHMI-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.92
Rot. Bonds12

About 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid

3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 146337292) has the molecular formula C30H42N2O5 and a molecular weight of 510.68 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID146337292
Molecular FormulaC30H42N2O5
Molecular Weight510.68 g/mol
Exact Mass510.31
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(COCC(C)(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C30H42N2O5/c1-30(2,3)20-36-19-24-7-8-25(35-4)16-27(24)32-13-10-21(11-14-32)18-37-28-15-23(9-12-31-28)26(17-29(33)34)22-5-6-22/h7-9,12,15-16,21-22,26H,5-6,10-11,13-14,17-20H2,1-4H3,(H,33,34)
InChIKeyVDJGKTICDRWHMI-UHFFFAOYSA-N
XLogP5.92
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid with MolForge

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Related Compounds

3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905054
3-cyclopropyl-3-[2-[[1-[2-(2-fluoro-2-methylpropoxy)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 146337248
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294265
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(4,6-dimethylpyrimidin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294417
3-cyclopropyl-3-[2-[[1-[2-[(4-cyclopropylpyrimidin-2-yl)-(2,2-dimethylpropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294518
3-[2-[[1-[2-[cyclobutyl(2,2,2-trifluoroethyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 121294644
(3S)-3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 90479828
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxycarbonylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 176905048
3-cyclopropyl-3-[2-[[1-[2-[(2-fluoro-2-methylpropyl)-(4-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294362
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[propan-2-yl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294793
3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 121294639
3-[2-[[1-[2-[cyclopropen-1-yl(2,2,3,3-tetrafluoropropyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]-3-cyclopropylpropanoic acid
CID 162569571

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 146337292) is 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(COCC(C)(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is VDJGKTICDRWHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O5/c1-30(2,3)20-36-19-24-7-8-25(35-4)16-27(24)32-13-10-21(11-14-32)18-37-28-15-23(9-12-31-28)26(17-29(33)34)22-5-6-22/h7-9,12,15-16,21-22,26H,5-6,10-11,13-14,17-20H2,1-4H3,(H,33,34).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 510.68 g/mol, XLogP of 5.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 146337292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).