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

C36H46N4O4 — CID 121294519

IUPAC3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H46N4O4/c1-24-9-12-29(35(43)40(23-36(3,4)5)32-8-6-7-25(2)38-32)31(19-24)39-17-14-26(15-18-39)22-44-33-20-28(13-16-37-33)30(21-34(41)42)27-10-11-27/h6-9,12-13,16,19-20,26-27,30H,10-11,14-15,17-18,21-23H2,1-5H3,(H,41,42)
InChIKeyFPAJWBOLAFJOEO-UHFFFAOYSA-N
MW598.79 g/mol
LogP7.05
Rot. Bonds11

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

3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294519) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
PubChem CID121294519
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
SMILESCc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
InChIInChI=1S/C36H46N4O4/c1-24-9-12-29(35(43)40(23-36(3,4)5)32-8-6-7-25(2)38-32)31(19-24)39-17-14-26(15-18-39)22-44-33-20-28(13-16-37-33)30(21-34(41)42)27-10-11-27/h6-9,12-13,16,19-20,26-27,30H,10-11,14-15,17-18,21-23H2,1-5H3,(H,41,42)
InChIKeyFPAJWBOLAFJOEO-UHFFFAOYSA-N
XLogP7.05
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
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-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294519) is 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is Cc1ccc(C(=O)N(CC(C)(C)C)c2cccc(C)n2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
The InChIKey is FPAJWBOLAFJOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-24-9-12-29(35(43)40(23-36(3,4)5)32-8-6-7-25(2)38-32)31(19-24)39-17-14-26(15-18-39)22-44-33-20-28(13-16-37-33)30(21-34(41)42)27-10-11-27/h6-9,12-13,16,19-20,26-27,30H,10-11,14-15,17-18,21-23H2,1-5H3,(H,41,42).
What are the key properties of 3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?
3-cyclopropyl-3-[2-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 598.79 g/mol, XLogP of 7.05, 11 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-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methylphenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).