ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate

C23H26N2O4 — CID 123563642

IUPACethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@H]1C[C@@H](C)N(C(C)=O)c2ccc(-c3ccc(C=O)cc3)cc21
InChIInChI=1S/C23H26N2O4/c1-5-29-23(28)24(4)22-12-15(2)25(16(3)27)21-11-10-19(13-20(21)22)18-8-6-17(14-26)7-9-18/h6-11,13-15,22H,5,12H2,1-4H3/t15-,22+/m1/s1
InChIKeyIFNBYGJSDDKBBC-QRQCRPRQSA-N
MW394.47 g/mol
LogP4.44
Rot. Bonds4

About ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate

ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate (PubChem CID 123563642) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate
PubChem CID123563642
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate
SMILESCCOC(=O)N(C)[C@H]1C[C@@H](C)N(C(C)=O)c2ccc(-c3ccc(C=O)cc3)cc21
InChIInChI=1S/C23H26N2O4/c1-5-29-23(28)24(4)22-12-15(2)25(16(3)27)21-11-10-19(13-20(21)22)18-8-6-17(14-26)7-9-18/h6-11,13-15,22H,5,12H2,1-4H3/t15-,22+/m1/s1
InChIKeyIFNBYGJSDDKBBC-QRQCRPRQSA-N
XLogP4.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 86669443
[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
CID 67194495
[(2R,4S)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 52935021
[1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67198790
[(2S,4R)-1-acetyl-2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 135259711
4-[[1-acetyl-2-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile;ethane
CID 176970174
1-[(2S,4R)-4-amino-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 67195867
ethyl N-benzyl-N-[6,7-dimethoxy-2-methyl-1-(5-oxopenta-1,3-dienylcarbamoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 173218149
propan-2-yl N-[(2S,4R)-1-acetyl-6-(4-formylfuran-2-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 86669230
[1-acetyl-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 77238366
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
ethyl 4-acetyl-7-[3-(dimethylsulfamoylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123310868

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate?
The IUPAC name of ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate (CID 123563642) is ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate is CCOC(=O)N(C)[C@H]1C[C@@H](C)N(C(C)=O)c2ccc(-c3ccc(C=O)cc3)cc21.
What is the InChIKey of ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate?
The InChIKey is IFNBYGJSDDKBBC-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-5-29-23(28)24(4)22-12-15(2)25(16(3)27)21-11-10-19(13-20(21)22)18-8-6-17(14-26)7-9-18/h6-11,13-15,22H,5,12H2,1-4H3/t15-,22+/m1/s1.
What are the key properties of ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate?
ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate has a molecular weight of 394.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123563642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).