N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

C21H26N4O6S — CID 171322099

IUPACN,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILESCN(C)S(=O)(=O)C[C@@H]1COC[C@H]1n1ccnc1-c1cc2ccccc2n(C)c1=O.O=CO
InChIInChI=1S/C20H24N4O4S.CH2O2/c1-22(2)29(26,27)13-15-11-28-12-18(15)24-9-8-21-19(24)16-10-14-6-4-5-7-17(14)23(3)20(16)25;2-1-3/h4-10,15,18H,11-13H2,1-3H3;1H,(H,2,3)/t15-,18+;/m0./s1
InChIKeyFZVHPZWIOHYLDJ-QVNYQEOOSA-N
MW462.53 g/mol
LogP1.18
Rot. Bonds5

About N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid

N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (PubChem CID 171322099) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
PubChem CID171322099
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC NameN,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
SMILESCN(C)S(=O)(=O)C[C@@H]1COC[C@H]1n1ccnc1-c1cc2ccccc2n(C)c1=O.O=CO
InChIInChI=1S/C20H24N4O4S.CH2O2/c1-22(2)29(26,27)13-15-11-28-12-18(15)24-9-8-21-19(24)16-10-14-6-4-5-7-17(14)23(3)20(16)25;2-1-3/h4-10,15,18H,11-13H2,1-3H3;1H,(H,2,3)/t15-,18+;/m0./s1
InChIKeyFZVHPZWIOHYLDJ-QVNYQEOOSA-N
XLogP1.18
TPSA123.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[(3S,4S)-4-(2-quinolin-2-ylimidazol-1-yl)oxolan-3-yl]methanesulfonamide;formic acid
CID 166598033
1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166599392
N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 166599041
N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322527
1-[(3S,4S)-4-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166598476
N,N-dimethyl-1-[(3R,4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166619691
N,N-dimethyl-1-[(3R,4S)-4-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171330235
N,N-dimethyl-1-[(3S,4S)-4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622316
N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171707684
N,N-dimethyl-1-[(3S,4S)-4-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166623939
N,N-dimethyl-1-[(3R,4S)-4-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622045
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The IUPAC name of N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid (CID 171322099) is N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid.
What is the SMILES notation for N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The canonical SMILES for N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1n1ccnc1-c1cc2ccccc2n(C)c1=O.O=CO.
What is the InChIKey of N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
The InChIKey is FZVHPZWIOHYLDJ-QVNYQEOOSA-N. The full InChI is InChI=1S/C20H24N4O4S.CH2O2/c1-22(2)29(26,27)13-15-11-28-12-18(15)24-9-8-21-19(24)16-10-14-6-4-5-7-17(14)23(3)20(16)25;2-1-3/h4-10,15,18H,11-13H2,1-3H3;1H,(H,2,3)/t15-,18+;/m0./s1.
What are the key properties of N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid?
N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid has a molecular weight of 462.53 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3S,4S)-4-[2-(1-methyl-2-oxoquinolin-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid is sourced from PubChem (CID 171322099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).