4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid

C25H30N4O9S — CID 174486825

IUPAC4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCC(C)C1NC(S(=O)(=O)O)N(c2ccc(OC(=O)N3CCC(COc4ccc(C(=O)O)cc4)CC3)cn2)C1=O
InChIInChI=1S/C25H30N4O9S/c1-15(2)21-22(30)29(24(27-21)39(34,35)36)20-8-7-19(13-26-20)38-25(33)28-11-9-16(10-12-28)14-37-18-5-3-17(4-6-18)23(31)32/h3-8,13,15-16,21,24,27H,9-12,14H2,1-2H3,(H,31,32)(H,34,35,36)
InChIKeyNRAARQIGTNUECB-UHFFFAOYSA-N
MW562.60 g/mol
LogP2.20
Rot. Bonds8

About 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid

4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 174486825) has the molecular formula C25H30N4O9S and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID174486825
Molecular FormulaC25H30N4O9S
Molecular Weight562.60 g/mol
Exact Mass562.17
IUPAC Name4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCC(C)C1NC(S(=O)(=O)O)N(c2ccc(OC(=O)N3CCC(COc4ccc(C(=O)O)cc4)CC3)cn2)C1=O
InChIInChI=1S/C25H30N4O9S/c1-15(2)21-22(30)29(24(27-21)39(34,35)36)20-8-7-19(13-26-20)38-25(33)28-11-9-16(10-12-28)14-37-18-5-3-17(4-6-18)23(31)32/h3-8,13,15-16,21,24,27H,9-12,14H2,1-2H3,(H,31,32)(H,34,35,36)
InChIKeyNRAARQIGTNUECB-UHFFFAOYSA-N
XLogP2.20
TPSA175.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid with MolForge

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Related Compounds

4-[[1-[[6-(4-hydroxy-5-propan-2-yl-2-sulfanylidene-1H-imidazol-3-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 91475115
[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-(5-chloro-2-pyridinyl)piperazine-1-carboxylate
CID 11306046
methyl 4-[[1-(5-methoxy-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
CID 90086503
[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 57456052
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
4-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]-N-propan-2-ylbenzamide
CID 53150582
[6-[[4-(morpholin-4-ylmethyl)benzoyl]amino]-3-pyridinyl] 4-(1H-1,2,4-triazol-5-ylsulfanyl)piperidine-1-carboxylate;[6-(5-oxo-4-propan-2-yl-2-sulfanylideneimidazolidin-1-yl)-3-pyridinyl] 4-[2-[benzyl(methyl)amino]ethyl]piperidine-1-carboxylate
CID 87913901
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
propan-2-yl 4-[[6-(4-propan-2-ylsulfonylphenyl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 66672619
4-[[1-(adamantane-1-carbonyl)piperidin-4-yl]methoxy]benzoic acid
CID 24771373
[4-[(5-chloro-2-pyridinyl)oxy]phenyl] 4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylate
CID 11180334

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid (CID 174486825) is 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid is CC(C)C1NC(S(=O)(=O)O)N(c2ccc(OC(=O)N3CCC(COc4ccc(C(=O)O)cc4)CC3)cn2)C1=O.
What is the InChIKey of 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is NRAARQIGTNUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O9S/c1-15(2)21-22(30)29(24(27-21)39(34,35)36)20-8-7-19(13-26-20)38-25(33)28-11-9-16(10-12-28)14-37-18-5-3-17(4-6-18)23(31)32/h3-8,13,15-16,21,24,27H,9-12,14H2,1-2H3,(H,31,32)(H,34,35,36).
What are the key properties of 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid?
4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 562.60 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[6-(5-oxo-4-propan-2-yl-2-sulfoimidazolidin-1-yl)-3-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 174486825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).