4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

C34H40N4O5 — CID 58835114

IUPAC4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
SMILESCc1cccc([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3C)CC2)c1
InChIInChI=1S/C34H40N4O5/c1-23-4-3-5-26(20-23)31-22-37(28-14-18-42-19-15-28)34(41)38(31)29-12-16-36(17-13-29)21-27-8-11-32(35-24(27)2)43-30-9-6-25(7-10-30)33(39)40/h3-11,20,28-29,31H,12-19,21-22H2,1-2H3,(H,39,40)/t31-/m0/s1
InChIKeyHVCNZNXEJRDNJD-HKBQPEDESA-N
MW584.72 g/mol
LogP5.81
Rot. Bonds8

About 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid

4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (PubChem CID 58835114) has the molecular formula C34H40N4O5 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
PubChem CID58835114
Molecular FormulaC34H40N4O5
Molecular Weight584.72 g/mol
Exact Mass584.30
IUPAC Name4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid
SMILESCc1cccc([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3C)CC2)c1
InChIInChI=1S/C34H40N4O5/c1-23-4-3-5-26(20-23)31-22-37(28-14-18-42-19-15-28)34(41)38(31)29-12-16-36(17-13-29)21-27-8-11-32(35-24(27)2)43-30-9-6-25(7-10-30)33(39)40/h3-11,20,28-29,31H,12-19,21-22H2,1-2H3,(H,39,40)/t31-/m0/s1
InChIKeyHVCNZNXEJRDNJD-HKBQPEDESA-N
XLogP5.81
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid (CID 58835114) is 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is Cc1cccc([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3C)CC2)c1.
What is the InChIKey of 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
The InChIKey is HVCNZNXEJRDNJD-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40N4O5/c1-23-4-3-5-26(20-23)31-22-37(28-14-18-42-19-15-28)34(41)38(31)29-12-16-36(17-13-29)21-27-8-11-32(35-24(27)2)43-30-9-6-25(7-10-30)33(39)40/h3-11,20,28-29,31H,12-19,21-22H2,1-2H3,(H,39,40)/t31-/m0/s1.
What are the key properties of 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid?
4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid has a molecular weight of 584.72 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-5-[[4-[(5R)-5-(3-methylphenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 58835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).