tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate

C30H42N4O8S — CID 18673835

IUPACtert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate
SMILESCc1cc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1-c1cccc(OCCO)n1
InChIInChI=1S/C30H42N4O8S/c1-21-20-23(8-9-24(21)25-6-5-7-26(31-25)41-19-18-35)22-10-14-34(15-11-22)43(39,40)30(27(36)32-38)12-16-33(17-13-30)28(37)42-29(2,3)4/h5-9,20,22,35,38H,10-19H2,1-4H3,(H,32,36)
InChIKeyOTLHNXJGIBHMDP-UHFFFAOYSA-N
MW618.75 g/mol
LogP3.21
Rot. Bonds8

About tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate (PubChem CID 18673835) has the molecular formula C30H42N4O8S and a molecular weight of 618.75 g/mol. Its IUPAC name is tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate
PubChem CID18673835
Molecular FormulaC30H42N4O8S
Molecular Weight618.75 g/mol
Exact Mass618.27
IUPAC Nametert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate
SMILESCc1cc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1-c1cccc(OCCO)n1
InChIInChI=1S/C30H42N4O8S/c1-21-20-23(8-9-24(21)25-6-5-7-26(31-25)41-19-18-35)22-10-14-34(15-11-22)43(39,40)30(27(36)32-38)12-16-33(17-13-30)28(37)42-29(2,3)4/h5-9,20,22,35,38H,10-19H2,1-4H3,(H,32,36)
InChIKeyOTLHNXJGIBHMDP-UHFFFAOYSA-N
XLogP3.21
TPSA158.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.75
LogP ≤ 53.21
H-Bond Donors ≤ 53
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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Related Compounds

methyl 4-[4-[4-[6-(3-hydroxypropoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 142031324
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-(6-ethoxy-2-pyridinyl)piperidine-1-carboxylate
CID 170079671
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
tert-butyl 4-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630068
tert-butyl 4-(6-pyrrolidin-1-yl-2-pyridinyl)piperidine-1-carboxylate
CID 163230097
tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate
CID 140797281
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
1-[4-[5-(3,3-difluorobutyl)-2-pyridinyl]piperidin-1-yl]sulfonyl-N-hydroxycyclopentane-1-carboxamide
CID 10411250
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate (CID 18673835) is tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate is Cc1cc(C2CCN(S(=O)(=O)C3(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)CC2)ccc1-c1cccc(OCCO)n1.
What is the InChIKey of tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
The InChIKey is OTLHNXJGIBHMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O8S/c1-21-20-23(8-9-24(21)25-6-5-7-26(31-25)41-19-18-35)22-10-14-34(15-11-22)43(39,40)30(27(36)32-38)12-16-33(17-13-30)28(37)42-29(2,3)4/h5-9,20,22,35,38H,10-19H2,1-4H3,(H,32,36).
What are the key properties of tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate has a molecular weight of 618.75 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(hydroxycarbamoyl)-4-[4-[4-[6-(2-hydroxyethoxy)-2-pyridinyl]-3-methylphenyl]piperidin-1-yl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 18673835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).