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

C17H20N4O3 — CID 123805676

IUPAC[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC(=O)N1c2ccc(-c3cn(C)cn3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C17H20N4O3/c1-10-6-14(19-17(23)24)13-7-12(15-8-20(3)9-18-15)4-5-16(13)21(10)11(2)22/h4-5,7-10,14,19H,6H2,1-3H3,(H,23,24)/t10-,14+/m0/s1
InChIKeySABVGBCOJOKODS-IINYFYTJSA-N
MW328.37 g/mol
LogP2.54
Rot. Bonds2

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

[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 123805676) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID123805676
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC(=O)N1c2ccc(-c3cn(C)cn3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C17H20N4O3/c1-10-6-14(19-17(23)24)13-7-12(15-8-20(3)9-18-15)4-5-16(13)21(10)11(2)22/h4-5,7-10,14,19H,6H2,1-3H3,(H,23,24)/t10-,14+/m0/s1
InChIKeySABVGBCOJOKODS-IINYFYTJSA-N
XLogP2.54
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 135124875
[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 135124990
2-[4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazol-1-yl]acetic acid
CID 52934562
tert-butyl 4-[(2S,4R)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]imidazole-1-carboxylate
CID 52934788
[(2S,4R)-1-acetyl-6-[1-[2-[benzyl(methyl)amino]ethyl]pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123392730
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-(2H-triazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 52935022
propan-2-yl N-[(2S,4R)-1-acetyl-6-[1-(2-aminoethyl)triazol-4-yl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 52934099
[(2R,4S)-1-acetyl-2-methyl-6-[1-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123501858
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
1-[(2S,4R)-6-[1-(2-hydroxyethyl)triazol-4-yl]-2-methyl-4-[(4-methyl-2-pyridinyl)amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52936010
N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide
CID 90667454
1-[(2S,4R)-4-(cyclopentylamino)-2-methyl-6-(3-methylphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 158004937

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 123805676) is [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is CC(=O)N1c2ccc(-c3cn(C)cn3)cc2[C@H](NC(=O)O)C[C@@H]1C.
What is the InChIKey of [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is SABVGBCOJOKODS-IINYFYTJSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-10-6-14(19-17(23)24)13-7-12(15-8-20(3)9-18-15)4-5-16(13)21(10)11(2)22/h4-5,7-10,14,19H,6H2,1-3H3,(H,23,24)/t10-,14+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 328.37 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 123805676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).