4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C31H34N4O6 — CID 69493521

IUPAC4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
SMILESCCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C(=O)OC)CC2c2ccccc2)CC1
InChIInChI=1S/C31H34N4O6/c1-3-26-23(11-14-28(32-26)41-25-12-9-22(10-13-25)29(36)37)19-33-17-15-24(16-18-33)35-27(21-7-5-4-6-8-21)20-34(30(35)38)31(39)40-2/h4-14,24,27H,3,15-20H2,1-2H3,(H,36,37)
InChIKeyHFXPGZBKLCAKTE-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.34
Rot. Bonds8

About 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 69493521) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID69493521
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Name4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
SMILESCCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C(=O)OC)CC2c2ccccc2)CC1
InChIInChI=1S/C31H34N4O6/c1-3-26-23(11-14-28(32-26)41-25-12-9-22(10-13-25)29(36)37)19-33-17-15-24(16-18-33)35-27(21-7-5-4-6-8-21)20-34(30(35)38)31(39)40-2/h4-14,24,27H,3,15-20H2,1-2H3,(H,36,37)
InChIKeyHFXPGZBKLCAKTE-UHFFFAOYSA-N
XLogP5.34
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 69493521) is 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C(=O)OC)CC2c2ccccc2)CC1.
What is the InChIKey of 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is HFXPGZBKLCAKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-3-26-23(11-14-28(32-26)41-25-12-9-22(10-13-25)29(36)37)19-33-17-15-24(16-18-33)35-27(21-7-5-4-6-8-21)20-34(30(35)38)31(39)40-2/h4-14,24,27H,3,15-20H2,1-2H3,(H,36,37).
What are the key properties of 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 558.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-ethyl-5-[[4-(3-methoxycarbonyl-2-oxo-5-phenylimidazolidin-1-yl)piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 69493521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).