(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C22H23N3O2S — CID 122544044

IUPAC(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESCSCc1ccc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1
InChIInChI=1S/C22H23N3O2S/c1-14(17-10-22(26)25-12-17)27-21-9-16(8-20-19(21)4-3-7-23-20)15-5-6-18(13-28-2)24-11-15/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,25,26)/t14-,17-/m1/s1
InChIKeyBOACHGHHQBGKGZ-RHSMWYFYSA-N
MW393.51 g/mol
LogP4.06
Rot. Bonds6

About (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122544044) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID122544044
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESCSCc1ccc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1
InChIInChI=1S/C22H23N3O2S/c1-14(17-10-22(26)25-12-17)27-21-9-16(8-20-19(21)4-3-7-23-20)15-5-6-18(13-28-2)24-11-15/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,25,26)/t14-,17-/m1/s1
InChIKeyBOACHGHHQBGKGZ-RHSMWYFYSA-N
XLogP4.06
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 122544044) is (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is CSCc1ccc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)cn1.
What is the InChIKey of (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is BOACHGHHQBGKGZ-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-14(17-10-22(26)25-12-17)27-21-9-16(8-20-19(21)4-3-7-23-20)15-5-6-18(13-28-2)24-11-15/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,25,26)/t14-,17-/m1/s1.
What are the key properties of (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 393.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-[7-[6-(methylsulfanylmethyl)-3-pyridinyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122544044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).