9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one

C19H25N3O4S — CID 110201524

IUPAC9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2cccc3cccnc23)CCCC(CO)CCN1
InChIInChI=1S/C19H25N3O4S/c23-14-15-4-3-12-22(13-9-18(24)20-11-8-15)27(25,26)17-7-1-5-16-6-2-10-21-19(16)17/h1-2,5-7,10,15,23H,3-4,8-9,11-14H2,(H,20,24)
InChIKeyHCIRTCBBUPBOEB-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.52
Rot. Bonds3

About 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one

9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one (PubChem CID 110201524) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one
PubChem CID110201524
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(S(=O)(=O)c2cccc3cccnc23)CCCC(CO)CCN1
InChIInChI=1S/C19H25N3O4S/c23-14-15-4-3-12-22(13-9-18(24)20-11-8-15)27(25,26)17-7-1-5-16-6-2-10-21-19(16)17/h1-2,5-7,10,15,23H,3-4,8-9,11-14H2,(H,20,24)
InChIKeyHCIRTCBBUPBOEB-UHFFFAOYSA-N
XLogP1.52
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one?
The IUPAC name of 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one (CID 110201524) is 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one?
The canonical SMILES for 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one is O=C1CCN(S(=O)(=O)c2cccc3cccnc23)CCCC(CO)CCN1.
What is the InChIKey of 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one?
The InChIKey is HCIRTCBBUPBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c23-14-15-4-3-12-22(13-9-18(24)20-11-8-15)27(25,26)17-7-1-5-16-6-2-10-21-19(16)17/h1-2,5-7,10,15,23H,3-4,8-9,11-14H2,(H,20,24).
What are the key properties of 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one?
9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one has a molecular weight of 391.49 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-5-quinolin-8-ylsulfonyl-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).