5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

C23H30N4O4S — CID 110201482

IUPAC5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)CCCCCCN1
InChIInChI=1S/C23H30N4O4S/c28-21-12-17-26(15-4-2-1-3-13-24-21)23(29)19-10-7-16-27(19)32(30,31)20-11-5-8-18-9-6-14-25-22(18)20/h5-6,8-9,11,14,19H,1-4,7,10,12-13,15-17H2,(H,24,28)/t19-/m0/s1
InChIKeyWRNLMDBIJAXRRE-IBGZPJMESA-N
MW458.58 g/mol
LogP2.30
Rot. Bonds3

About 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201482) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201482
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC Name5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)CCCCCCN1
InChIInChI=1S/C23H30N4O4S/c28-21-12-17-26(15-4-2-1-3-13-24-21)23(29)19-10-7-16-27(19)32(30,31)20-11-5-8-18-9-6-14-25-22(18)20/h5-6,8-9,11,14,19H,1-4,7,10,12-13,15-17H2,(H,24,28)/t19-/m0/s1
InChIKeyWRNLMDBIJAXRRE-IBGZPJMESA-N
XLogP2.30
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201482) is 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)CCCCCCN1.
What is the InChIKey of 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is WRNLMDBIJAXRRE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N4O4S/c28-21-12-17-26(15-4-2-1-3-13-24-21)23(29)19-10-7-16-27(19)32(30,31)20-11-5-8-18-9-6-14-25-22(18)20/h5-6,8-9,11,14,19H,1-4,7,10,12-13,15-17H2,(H,24,28)/t19-/m0/s1.
What are the key properties of 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 458.58 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).