(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

C25H38N4O6S — CID 73005375

IUPAC(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCN1CCCC1COC(=O)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIInChI=1S/C25H38N4O6S/c1-27-13-5-8-22(27)18-35-24(31)28-16-11-25(12-17-28,23(30)26-32)19-36(33,34)29-14-9-21(10-15-29)20-6-3-2-4-7-20/h2-4,6-7,21-22,32H,5,8-19H2,1H3,(H,26,30)
InChIKeyKSNYVXITKCMHTR-UHFFFAOYSA-N
MW522.67 g/mol
LogP2.01
Rot. Bonds7

About (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 73005375) has the molecular formula C25H38N4O6S and a molecular weight of 522.67 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID73005375
Molecular FormulaC25H38N4O6S
Molecular Weight522.67 g/mol
Exact Mass522.25
IUPAC Name(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCN1CCCC1COC(=O)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1
InChIInChI=1S/C25H38N4O6S/c1-27-13-5-8-22(27)18-35-24(31)28-16-11-25(12-17-28,23(30)26-32)19-36(33,34)29-14-9-21(10-15-29)20-6-3-2-4-7-20/h2-4,6-7,21-22,32H,5,8-19H2,1H3,(H,26,30)
InChIKeyKSNYVXITKCMHTR-UHFFFAOYSA-N
XLogP2.01
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(1-methylpiperidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 11569944
[(1R,2R)-2-hydroxycyclohexyl] 4-(hydroxycarbamoyl)-4-[[4-(2-methylphenyl)piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylate
CID 87979284
4-(hydroxycarbamoyl)-4-[[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]sulfonylmethyl]piperidine-1-carboxylic acid
CID 91319180
(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
CID 11684846
[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl (3aR,6aS)-5-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-5-(hydroxycarbamoyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 57329972
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
oxolan-3-yl 4-[[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73066011
[(2R)-1-methylpiperidin-2-yl]methyl 1-phenylcyclohexane-1-carboxylate
CID 46213709
1-(chloromethylsulfonyl)-4-phenylpiperidine
CID 63664113
[(2R)-2-phenylmethoxycarbonylpyrrolidin-2-yl]methyl 4-[[4-(4-cyano-2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 87803517
4-(hydroxycarbamoyl)-4-[2-(4-phenoxyphenyl)sulfonylethyl]piperidine-1-carboxylic acid
CID 18406831
oxolan-3-yl 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
CID 73044179

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (CID 73005375) is (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is CN1CCCC1COC(=O)N1CCC(CS(=O)(=O)N2CCC(c3ccccc3)CC2)(C(=O)NO)CC1.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is KSNYVXITKCMHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O6S/c1-27-13-5-8-22(27)18-35-24(31)28-16-11-25(12-17-28,23(30)26-32)19-36(33,34)29-14-9-21(10-15-29)20-6-3-2-4-7-20/h2-4,6-7,21-22,32H,5,8-19H2,1H3,(H,26,30).
What are the key properties of (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
(1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl 4-(hydroxycarbamoyl)-4-[(4-phenylpiperidin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 73005375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).