[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

C23H26N2O4 — CID 86669443

IUPAC[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C=O)cc3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C
InChIInChI=1S/C23H26N2O4/c1-14(2)24(23(28)29)22-11-15(3)25(16(4)27)21-10-9-19(12-20(21)22)18-7-5-17(13-26)6-8-18/h5-10,12-15,22H,11H2,1-4H3,(H,28,29)/t15-,22+/m0/s1
InChIKeyONGFNDDEBLFZAK-OYHNWAKOSA-N
MW394.47 g/mol
LogP4.74
Rot. Bonds4

About [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid

[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (PubChem CID 86669443) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
PubChem CID86669443
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C=O)cc3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C
InChIInChI=1S/C23H26N2O4/c1-14(2)24(23(28)29)22-11-15(3)25(16(4)27)21-10-9-19(12-20(21)22)18-7-5-17(13-26)6-8-18/h5-10,12-15,22H,11H2,1-4H3,(H,28,29)/t15-,22+/m0/s1
InChIKeyONGFNDDEBLFZAK-OYHNWAKOSA-N
XLogP4.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67193183
[(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
ethyl N-[(2R,4S)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylcarbamate
CID 123563642
[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
[(2S,4R)-1-acetyl-2-methyl-6-[1-[2-(methylamino)ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 67203804
[(2S,4R)-1-acetyl-6-[1-[2-(1,3-dioxoisoindol-2-yl)ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid
CID 90096736
[(2S,4R)-1-acetyl-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-4-yl]-ethylcarbamic acid
CID 67194495
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
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(4-phenoxyphenyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135141767

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid (CID 86669443) is [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is CC(=O)N1c2ccc(-c3ccc(C=O)cc3)cc2[C@H](N(C(=O)O)C(C)C)C[C@@H]1C.
What is the InChIKey of [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
The InChIKey is ONGFNDDEBLFZAK-OYHNWAKOSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14(2)24(23(28)29)22-11-15(3)25(16(4)27)21-10-9-19(12-20(21)22)18-7-5-17(13-26)6-8-18/h5-10,12-15,22H,11H2,1-4H3,(H,28,29)/t15-,22+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid?
[(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid has a molecular weight of 394.47 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-6-(4-formylphenyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 86669443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).