N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide

C23H27N3O5S — CID 155690163

IUPACN-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCON)C(=O)Cc3cccc(S(C)(=O)=O)c3)cc2c1
InChIInChI=1S/C23H27N3O5S/c1-15-9-16(2)22-18(10-15)13-19(23(28)25-22)14-26(7-8-31-24)21(27)12-17-5-4-6-20(11-17)32(3,29)30/h4-6,9-11,13H,7-8,12,14,24H2,1-3H3,(H,25,28)
InChIKeyQZNXYDHVSIINRJ-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.01
Rot. Bonds8

About N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide

N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide (PubChem CID 155690163) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide
PubChem CID155690163
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCON)C(=O)Cc3cccc(S(C)(=O)=O)c3)cc2c1
InChIInChI=1S/C23H27N3O5S/c1-15-9-16(2)22-18(10-15)13-19(23(28)25-22)14-26(7-8-31-24)21(27)12-17-5-4-6-20(11-17)32(3,29)30/h4-6,9-11,13H,7-8,12,14,24H2,1-3H3,(H,25,28)
InChIKeyQZNXYDHVSIINRJ-UHFFFAOYSA-N
XLogP2.01
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(2-phenylethyl)propanamide
CID 1453861
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 1168903
3-chloro-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)benzamide
CID 3801810
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1168902
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 68901704
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 1453837
2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[1-(4-ethoxyanilino)ethenyl]amino]ethyl 2,2-dimethylpropanoate
CID 174336916
3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141128
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
N-butyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 2022966
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
3-(aminomethyl)-6,8-dimethyl-1H-quinolin-2-one
CID 6487599

Frequently Asked Questions

What is the IUPAC name of N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide (CID 155690163) is N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide is Cc1cc(C)c2[nH]c(=O)c(CN(CCON)C(=O)Cc3cccc(S(C)(=O)=O)c3)cc2c1.
What is the InChIKey of N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide?
The InChIKey is QZNXYDHVSIINRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-9-16(2)22-18(10-15)13-19(23(28)25-22)14-26(7-8-31-24)21(27)12-17-5-4-6-20(11-17)32(3,29)30/h4-6,9-11,13H,7-8,12,14,24H2,1-3H3,(H,25,28).
What are the key properties of N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide?
N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminooxyethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 155690163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).