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

C36H45N3O5 — CID 121294363

IUPAC3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C36H45N3O5/c1-36(2,3)24-39(33-10-5-6-17-37-33)35(42)30-14-13-28(43-4)21-32(30)38-18-15-25(16-19-38)23-44-29-9-7-8-27(20-29)31(22-34(40)41)26-11-12-26/h5-10,13-14,17,20-21,25-26,31H,11-12,15-16,18-19,22-24H2,1-4H3,(H,40,41)
InChIKeyIOCQKRUERKSHLQ-UHFFFAOYSA-N
MW599.77 g/mol
LogP7.05
Rot. Bonds12

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

3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294363) has the molecular formula C36H45N3O5 and a molecular weight of 599.77 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID121294363
Molecular FormulaC36H45N3O5
Molecular Weight599.77 g/mol
Exact Mass599.34
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C36H45N3O5/c1-36(2,3)24-39(33-10-5-6-17-37-33)35(42)30-14-13-28(43-4)21-32(30)38-18-15-25(16-19-38)23-44-29-9-7-8-27(20-29)31(22-34(40)41)26-11-12-26/h5-10,13-14,17,20-21,25-26,31H,11-12,15-16,18-19,22-24H2,1-4H3,(H,40,41)
InChIKeyIOCQKRUERKSHLQ-UHFFFAOYSA-N
XLogP7.05
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.77
LogP ≤ 57.05
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(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294363) is 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)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(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N(CC(C)(C)C)c2ccccn2)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(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is IOCQKRUERKSHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O5/c1-36(2,3)24-39(33-10-5-6-17-37-33)35(42)30-14-13-28(43-4)21-32(30)38-18-15-25(16-19-38)23-44-29-9-7-8-27(20-29)31(22-34(40)41)26-11-12-26/h5-10,13-14,17,20-21,25-26,31H,11-12,15-16,18-19,22-24H2,1-4H3,(H,40,41).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-[2,2-dimethylpropyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 599.77 g/mol, XLogP of 7.05, 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(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).