1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C19H27N3O4S — CID 134708727

IUPAC1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(C)c2[nH]c(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C19H27N3O4S/c1-12-5-13(2)19-16(6-12)17(23)7-15(20-19)9-22-8-14(18(24)10-22)11-27(25,26)21(3)4/h5-7,14,18,24H,8-11H2,1-4H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyIJUBQUSRUNHTRX-KBXCAEBGSA-N
MW393.51 g/mol
LogP0.83
Rot. Bonds5

About 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134708727) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134708727
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCc1cc(C)c2[nH]c(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)cc(=O)c2c1
InChIInChI=1S/C19H27N3O4S/c1-12-5-13(2)19-16(6-12)17(23)7-15(20-19)9-22-8-14(18(24)10-22)11-27(25,26)21(3)4/h5-7,14,18,24H,8-11H2,1-4H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyIJUBQUSRUNHTRX-KBXCAEBGSA-N
XLogP0.83
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134708727) is 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1cc(C)c2[nH]c(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)cc(=O)c2c1.
What is the InChIKey of 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is IJUBQUSRUNHTRX-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-12-5-13(2)19-16(6-12)17(23)7-15(20-19)9-22-8-14(18(24)10-22)11-27(25,26)21(3)4/h5-7,14,18,24H,8-11H2,1-4H3,(H,20,23)/t14-,18+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 393.51 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[(6,8-dimethyl-4-oxo-1H-quinolin-2-yl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134708727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).