9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one

C21H35N5O5S — CID 110200121

IUPAC9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one
SMILESCOCC1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C21H35N5O5S/c1-24-14-20(23-16-24)32(29,30)26-10-3-4-18(5-9-22-19(27)8-13-26)21(28)25-11-6-17(7-12-25)15-31-2/h14,16-18H,3-13,15H2,1-2H3,(H,22,27)
InChIKeyQZDYYXHFZSFCNI-UHFFFAOYSA-N
MW469.61 g/mol
LogP0.60
Rot. Bonds5

About 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one

9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one (PubChem CID 110200121) has the molecular formula C21H35N5O5S and a molecular weight of 469.61 g/mol. Its IUPAC name is 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one
PubChem CID110200121
Molecular FormulaC21H35N5O5S
Molecular Weight469.61 g/mol
Exact Mass469.24
IUPAC Name9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one
SMILESCOCC1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1
InChIInChI=1S/C21H35N5O5S/c1-24-14-20(23-16-24)32(29,30)26-10-3-4-18(5-9-22-19(27)8-13-26)21(28)25-11-6-17(7-12-25)15-31-2/h14,16-18H,3-13,15H2,1-2H3,(H,22,27)
InChIKeyQZDYYXHFZSFCNI-UHFFFAOYSA-N
XLogP0.60
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one (CID 110200121) is 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one is COCC1CCN(C(=O)C2CCCN(S(=O)(=O)c3cn(C)cn3)CCC(=O)NCC2)CC1.
What is the InChIKey of 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one?
The InChIKey is QZDYYXHFZSFCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O5S/c1-24-14-20(23-16-24)32(29,30)26-10-3-4-18(5-9-22-19(27)8-13-26)21(28)25-11-6-17(7-12-25)15-31-2/h14,16-18H,3-13,15H2,1-2H3,(H,22,27).
What are the key properties of 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one?
9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one has a molecular weight of 469.61 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(methoxymethyl)piperidine-1-carbonyl]-5-(1-methylimidazol-4-yl)sulfonyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).