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

C36H47N3O6 — CID 121294346

IUPAC3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1
InChIInChI=1S/C36H47N3O6/c1-25-9-7-12-33(37-25)39(24-36(2,3)4)35(42)31-14-13-29(44-6)21-32(31)38-17-15-26(16-18-38)22-45-30-11-8-10-27(19-30)28(23-43-5)20-34(40)41/h7-14,19,21,26,28H,15-18,20,22-24H2,1-6H3,(H,40,41)
InChIKeyNHVYNKLBOMNHTO-UHFFFAOYSA-N
MW617.79 g/mol
LogP6.59
Rot. Bonds13

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

3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid (PubChem CID 121294346) has the molecular formula C36H47N3O6 and a molecular weight of 617.79 g/mol. Its IUPAC name is 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid
PubChem CID121294346
Molecular FormulaC36H47N3O6
Molecular Weight617.79 g/mol
Exact Mass617.35
IUPAC Name3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid
SMILESCOCC(CC(=O)O)c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1
InChIInChI=1S/C36H47N3O6/c1-25-9-7-12-33(37-25)39(24-36(2,3)4)35(42)31-14-13-29(44-6)21-32(31)38-17-15-26(16-18-38)22-45-30-11-8-10-27(19-30)28(23-43-5)20-34(40)41/h7-14,19,21,26,28H,15-18,20,22-24H2,1-6H3,(H,40,41)
InChIKeyNHVYNKLBOMNHTO-UHFFFAOYSA-N
XLogP6.59
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.79
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid?
The IUPAC name of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid (CID 121294346) is 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid is COCC(CC(=O)O)c1cccc(OCC2CCN(c3cc(OC)ccc3C(=O)N(CC(C)(C)C)c3cccc(C)n3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid?
The InChIKey is NHVYNKLBOMNHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O6/c1-25-9-7-12-33(37-25)39(24-36(2,3)4)35(42)31-14-13-29(44-6)21-32(31)38-17-15-26(16-18-38)22-45-30-11-8-10-27(19-30)28(23-43-5)20-34(40)41/h7-14,19,21,26,28H,15-18,20,22-24H2,1-6H3,(H,40,41).
What are the key properties of 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid?
3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid has a molecular weight of 617.79 g/mol, XLogP of 6.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-[2,2-dimethylpropyl-(6-methyl-2-pyridinyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 121294346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).