[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

C26H37N5O7S — CID 11678539

IUPAC[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCCn1ncc2cc(C3CCN(S(=O)(=O)CC4(C(=O)NO)CCN(C(=O)O[C@H]5CCOC5)CC4)CC3)ccc21
InChIInChI=1S/C26H37N5O7S/c1-2-31-23-4-3-20(15-21(23)16-27-31)19-5-10-30(11-6-19)39(35,36)18-26(24(32)28-34)8-12-29(13-9-26)25(33)38-22-7-14-37-17-22/h3-4,15-16,19,22,34H,2,5-14,17-18H2,1H3,(H,28,32)/t22-/m0/s1
InChIKeyKUEKCGHLZOTASB-QFIPXVFZSA-N
MW563.68 g/mol
LogP2.08
Rot. Bonds7

About [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 11678539) has the molecular formula C26H37N5O7S and a molecular weight of 563.68 g/mol. Its IUPAC name is [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
PubChem CID11678539
Molecular FormulaC26H37N5O7S
Molecular Weight563.68 g/mol
Exact Mass563.24
IUPAC Name[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
SMILESCCn1ncc2cc(C3CCN(S(=O)(=O)CC4(C(=O)NO)CCN(C(=O)O[C@H]5CCOC5)CC4)CC3)ccc21
InChIInChI=1S/C26H37N5O7S/c1-2-31-23-4-3-20(15-21(23)16-27-31)19-5-10-30(11-6-19)39(35,36)18-26(24(32)28-34)8-12-29(13-9-26)25(33)38-22-7-14-37-17-22/h3-4,15-16,19,22,34H,2,5-14,17-18H2,1H3,(H,28,32)/t22-/m0/s1
InChIKeyKUEKCGHLZOTASB-QFIPXVFZSA-N
XLogP2.08
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.68
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The IUPAC name of [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 11678539) is [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is CCn1ncc2cc(C3CCN(S(=O)(=O)CC4(C(=O)NO)CCN(C(=O)O[C@H]5CCOC5)CC4)CC3)ccc21.
What is the InChIKey of [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
The InChIKey is KUEKCGHLZOTASB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N5O7S/c1-2-31-23-4-3-20(15-21(23)16-27-31)19-5-10-30(11-6-19)39(35,36)18-26(24(32)28-34)8-12-29(13-9-26)25(33)38-22-7-14-37-17-22/h3-4,15-16,19,22,34H,2,5-14,17-18H2,1H3,(H,28,32)/t22-/m0/s1.
What are the key properties of [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?
[(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 563.68 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-oxolan-3-yl] 4-[[4-(1-ethylindazol-5-yl)piperidin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 11678539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).