(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

C24H34N4O6S — CID 11684846

IUPAC(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCN1CCC(OC(=O)N2CCC(CS(=O)(=O)N3CC=C(c4ccccc4)CC3)(C(=O)NO)CC2)C1
InChIInChI=1S/C24H34N4O6S/c1-26-12-9-21(17-26)34-23(30)27-15-10-24(11-16-27,22(29)25-31)18-35(32,33)28-13-7-20(8-14-28)19-5-3-2-4-6-19/h2-7,21,31H,8-18H2,1H3,(H,25,29)
InChIKeyGDGJFYWIVPTBDI-UHFFFAOYSA-N
MW506.63 g/mol
LogP1.53
Rot. Bonds6

About (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate

(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 11684846) has the molecular formula C24H34N4O6S and a molecular weight of 506.63 g/mol. Its IUPAC name is (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
PubChem CID11684846
Molecular FormulaC24H34N4O6S
Molecular Weight506.63 g/mol
Exact Mass506.22
IUPAC Name(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate
SMILESCN1CCC(OC(=O)N2CCC(CS(=O)(=O)N3CC=C(c4ccccc4)CC3)(C(=O)NO)CC2)C1
InChIInChI=1S/C24H34N4O6S/c1-26-12-9-21(17-26)34-23(30)27-15-10-24(11-16-27,22(29)25-31)18-35(32,33)28-13-7-20(8-14-28)19-5-3-2-4-6-19/h2-7,21,31H,8-18H2,1H3,(H,25,29)
InChIKeyGDGJFYWIVPTBDI-UHFFFAOYSA-N
XLogP1.53
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate (CID 11684846) is (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is CN1CCC(OC(=O)N2CCC(CS(=O)(=O)N3CC=C(c4ccccc4)CC3)(C(=O)NO)CC2)C1.
What is the InChIKey of (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is GDGJFYWIVPTBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O6S/c1-26-12-9-21(17-26)34-23(30)27-15-10-24(11-16-27,22(29)25-31)18-35(32,33)28-13-7-20(8-14-28)19-5-3-2-4-6-19/h2-7,21,31H,8-18H2,1H3,(H,25,29).
What are the key properties of (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate?
(1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-3-yl) 4-(hydroxycarbamoyl)-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11684846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).