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

C30H40N2O6 — CID 176905054

IUPAC3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)OCC(C)(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C30H40N2O6/c1-30(2,3)19-38-29(35)24-8-7-23(36-4)16-26(24)32-13-10-20(11-14-32)18-37-27-15-22(9-12-31-27)25(17-28(33)34)21-5-6-21/h7-9,12,15-16,20-21,25H,5-6,10-11,13-14,17-19H2,1-4H3,(H,33,34)
InChIKeySAGWYJJQVMSAKV-UHFFFAOYSA-N
MW524.66 g/mol
LogP5.56
Rot. Bonds11

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

3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 176905054) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID176905054
Molecular FormulaC30H40N2O6
Molecular Weight524.66 g/mol
Exact Mass524.29
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCOc1ccc(C(=O)OCC(C)(C)C)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C30H40N2O6/c1-30(2,3)19-38-29(35)24-8-7-23(36-4)16-26(24)32-13-10-20(11-14-32)18-37-27-15-22(9-12-31-27)25(17-28(33)34)21-5-6-21/h7-9,12,15-16,20-21,25H,5-6,10-11,13-14,17-19H2,1-4H3,(H,33,34)
InChIKeySAGWYJJQVMSAKV-UHFFFAOYSA-N
XLogP5.56
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxymethyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
CID 146337292
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-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-[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-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 176905054) is 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)OCC(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-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is SAGWYJJQVMSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-30(2,3)19-38-29(35)24-8-7-23(36-4)16-26(24)32-13-10-20(11-14-32)18-37-27-15-22(9-12-31-27)25(17-28(33)34)21-5-6-21/h7-9,12,15-16,20-21,25H,5-6,10-11,13-14,17-19H2,1-4H3,(H,33,34).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 524.66 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[[1-[2-(2,2-dimethylpropoxycarbonyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 176905054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).