3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C37H47N3O5 — CID 121294284

IUPAC3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C37H47N3O5/c1-25-8-6-11-34(38-25)40(24-37(2,3)4)36(43)31-15-14-29(44-5)21-33(31)39-18-16-26(17-19-39)23-45-30-10-7-9-28(20-30)32(22-35(41)42)27-12-13-27/h6-11,14-15,20-21,26-27,32H,12-13,16-19,22-24H2,1-5H3,(H,41,42)
InChIKeyWFJWSAXYKOABMS-UHFFFAOYSA-N
MW613.80 g/mol
LogP7.36
Rot. Bonds12

About 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294284) has the molecular formula C37H47N3O5 and a molecular weight of 613.80 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID121294284
Molecular FormulaC37H47N3O5
Molecular Weight613.80 g/mol
Exact Mass613.35
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C37H47N3O5/c1-25-8-6-11-34(38-25)40(24-37(2,3)4)36(43)31-15-14-29(44-5)21-33(31)39-18-16-26(17-19-39)23-45-30-10-7-9-28(20-30)32(22-35(41)42)27-12-13-27/h6-11,14-15,20-21,26-27,32H,12-13,16-19,22-24H2,1-5H3,(H,41,42)
InChIKeyWFJWSAXYKOABMS-UHFFFAOYSA-N
XLogP7.36
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294284) is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WFJWSAXYKOABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O5/c1-25-8-6-11-34(38-25)40(24-37(2,3)4)36(43)31-15-14-29(44-5)21-33(31)39-18-16-26(17-19-39)23-45-30-10-7-9-28(20-30)32(22-35(41)42)27-12-13-27/h6-11,14-15,20-21,26-27,32H,12-13,16-19,22-24H2,1-5H3,(H,41,42).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 613.80 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).