1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

C23H40N6O4S — CID 110200120

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCC1CCN(CCCNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C23H40N6O4S/c1-19-7-14-28(15-8-19)12-4-10-25-23(31)20-5-3-13-29(16-9-21(30)24-11-6-20)34(32,33)22-17-27(2)18-26-22/h17-20H,3-16H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyLVYAJPQOZQAQLD-UHFFFAOYSA-N
MW496.68 g/mol
LogP0.96
Rot. Bonds7

About 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide

1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (PubChem CID 110200120) has the molecular formula C23H40N6O4S and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
PubChem CID110200120
Molecular FormulaC23H40N6O4S
Molecular Weight496.68 g/mol
Exact Mass496.28
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide
SMILESCC1CCN(CCCNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C23H40N6O4S/c1-19-7-14-28(15-8-19)12-4-10-25-23(31)20-5-3-13-29(16-9-21(30)24-11-6-20)34(32,33)22-17-27(2)18-26-22/h17-20H,3-16H2,1-2H3,(H,24,30)(H,25,31)
InChIKeyLVYAJPQOZQAQLD-UHFFFAOYSA-N
XLogP0.96
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide (CID 110200120) is 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is CC1CCN(CCCNC(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
The InChIKey is LVYAJPQOZQAQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O4S/c1-19-7-14-28(15-8-19)12-4-10-25-23(31)20-5-3-13-29(16-9-21(30)24-11-6-20)34(32,33)22-17-27(2)18-26-22/h17-20H,3-16H2,1-2H3,(H,24,30)(H,25,31).
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide?
1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(4-methylpiperidin-1-yl)propyl]-4-oxo-1,5-diazacycloundecane-8-carboxamide is sourced from PubChem (CID 110200120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).