N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

C24H23N3O3 — CID 21100551

IUPACN-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cc[n+]([O-])cc2)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-17-16-23(27(18(2)28)20-8-4-3-5-9-20)21-10-6-7-11-22(21)26(17)24(29)19-12-14-25(30)15-13-19/h3-15,17,23H,16H2,1-2H3/t17-,23+/m1/s1
InChIKeyIRQSSNZDCKZMOS-HXOBKFHXSA-N
MW401.47 g/mol
LogP3.85
Rot. Bonds3

About N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide

N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (PubChem CID 21100551) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
PubChem CID21100551
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC NameN-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
SMILESCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cc[n+]([O-])cc2)c2ccccc21
InChIInChI=1S/C24H23N3O3/c1-17-16-23(27(18(2)28)20-8-4-3-5-9-20)21-10-6-7-11-22(21)26(17)24(29)19-12-14-25(30)15-13-19/h3-15,17,23H,16H2,1-2H3/t17-,23+/m1/s1
InChIKeyIRQSSNZDCKZMOS-HXOBKFHXSA-N
XLogP3.85
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-[1-(3,4-difluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859677
N-[(2R,4S)-2-methyl-1-[4-(methylcarbamoylamino)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 21093097
N-[(2S,4S)-1-(3-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 7097678
N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 19576143
(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
CID 46879132
N-[(2R,4S)-1-(2-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 2306858
N-[(2S,4R)-1-benzoyl-6-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69430884
3-(N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]anilino)-3-oxopropanoic acid
CID 69427262
N-[(2R,4S)-1-benzoyl-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 40721140
N-[(2S,4R)-1-benzoyl-7-chloro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 69428809
N-[(2R,4R)-1-benzoyl-6-chloro-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 40721142

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The IUPAC name of N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide (CID 21100551) is N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide.
What is the SMILES notation for N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The canonical SMILES for N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cc[n+]([O-])cc2)c2ccccc21.
What is the InChIKey of N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
The InChIKey is IRQSSNZDCKZMOS-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-17-16-23(27(18(2)28)20-8-4-3-5-9-20)21-10-6-7-11-22(21)26(17)24(29)19-12-14-25(30)15-13-19/h3-15,17,23H,16H2,1-2H3/t17-,23+/m1/s1.
What are the key properties of N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide?
N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide has a molecular weight of 401.47 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-methyl-1-(1-oxidopyridin-1-ium-4-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide is sourced from PubChem (CID 21100551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).