[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol

C21H31N3O2S — CID 70710974

IUPAC[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1CN(c2cc(C)c3ccc(SC)cc3n2)C[C@@H]1CO
InChIInChI=1S/C21H31N3O2S/c1-15-9-21(22-20-10-18(27-4)5-6-19(15)20)24-12-16(17(13-24)14-25)11-23(2)7-8-26-3/h5-6,9-10,16-17,25H,7-8,11-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyHJHKQUUVHQZXGP-IAGOWNOFSA-N
MW389.57 g/mol
LogP2.89
Rot. Bonds8

About [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol

[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol (PubChem CID 70710974) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol
PubChem CID70710974
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1CN(c2cc(C)c3ccc(SC)cc3n2)C[C@@H]1CO
InChIInChI=1S/C21H31N3O2S/c1-15-9-21(22-20-10-18(27-4)5-6-19(15)20)24-12-16(17(13-24)14-25)11-23(2)7-8-26-3/h5-6,9-10,16-17,25H,7-8,11-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyHJHKQUUVHQZXGP-IAGOWNOFSA-N
XLogP2.89
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol (CID 70710974) is [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol is COCCN(C)C[C@@H]1CN(c2cc(C)c3ccc(SC)cc3n2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol?
The InChIKey is HJHKQUUVHQZXGP-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-15-9-21(22-20-10-18(27-4)5-6-19(15)20)24-12-16(17(13-24)14-25)11-23(2)7-8-26-3/h5-6,9-10,16-17,25H,7-8,11-14H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol has a molecular weight of 389.57 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[2-methoxyethyl(methyl)amino]methyl]-1-(4-methyl-7-methylsulfanylquinolin-2-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70710974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).