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

C38H49N3O4 — CID 121294361

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCCc1ccc(C(=O)N(CC(C)(C)C)c2cc(C)ccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C38H49N3O4/c1-6-27-10-13-32(37(44)41(25-38(3,4)5)35-20-26(2)14-17-39-35)34(21-27)40-18-15-28(16-19-40)24-45-31-9-7-8-30(22-31)33(23-36(42)43)29-11-12-29/h7-10,13-14,17,20-22,28-29,33H,6,11-12,15-16,18-19,23-25H2,1-5H3,(H,42,43)
InChIKeyQBZNCOIAHUPMBW-UHFFFAOYSA-N
MW611.83 g/mol
LogP7.91
Rot. Bonds12

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

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294361) has the molecular formula C38H49N3O4 and a molecular weight of 611.83 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID121294361
Molecular FormulaC38H49N3O4
Molecular Weight611.83 g/mol
Exact Mass611.37
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCCc1ccc(C(=O)N(CC(C)(C)C)c2cc(C)ccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C38H49N3O4/c1-6-27-10-13-32(37(44)41(25-38(3,4)5)35-20-26(2)14-17-39-35)34(21-27)40-18-15-28(16-19-40)24-45-31-9-7-8-30(22-31)33(23-36(42)43)29-11-12-29/h7-10,13-14,17,20-22,28-29,33H,6,11-12,15-16,18-19,23-25H2,1-5H3,(H,42,43)
InChIKeyQBZNCOIAHUPMBW-UHFFFAOYSA-N
XLogP7.91
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.83
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294361) is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is CCc1ccc(C(=O)N(CC(C)(C)C)c2cc(C)ccn2)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-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QBZNCOIAHUPMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O4/c1-6-27-10-13-32(37(44)41(25-38(3,4)5)35-20-26(2)14-17-39-35)34(21-27)40-18-15-28(16-19-40)24-45-31-9-7-8-30(22-31)33(23-36(42)43)29-11-12-29/h7-10,13-14,17,20-22,28-29,33H,6,11-12,15-16,18-19,23-25H2,1-5H3,(H,42,43).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 611.83 g/mol, XLogP of 7.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl-(4-methyl-2-pyridinyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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