[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C16H18N4O3 — CID 135124875

IUPAC[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC(=O)N1c2ccc(-c3cnc[nH]3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C16H18N4O3/c1-9-5-13(19-16(22)23)12-6-11(14-7-17-8-18-14)3-4-15(12)20(9)10(2)21/h3-4,6-9,13,19H,5H2,1-2H3,(H,17,18)(H,22,23)/t9-,13+/m0/s1
InChIKeyCVXAZFPPGRHBIV-TVQRCGJNSA-N
MW314.35 g/mol
LogP2.53
Rot. Bonds2

About [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 135124875) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID135124875
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCC(=O)N1c2ccc(-c3cnc[nH]3)cc2[C@H](NC(=O)O)C[C@@H]1C
InChIInChI=1S/C16H18N4O3/c1-9-5-13(19-16(22)23)12-6-11(14-7-17-8-18-14)3-4-15(12)20(9)10(2)21/h3-4,6-9,13,19H,5H2,1-2H3,(H,17,18)(H,22,23)/t9-,13+/m0/s1
InChIKeyCVXAZFPPGRHBIV-TVQRCGJNSA-N
XLogP2.53
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,4R)-1-acetyl-2-methyl-6-(1-methylimidazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 123805676
[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 135124990
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
[(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
1-[(2S,4R)-4-(4-aminoanilino)-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 135141497
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
4-[(2R,4S)-1-acetyl-2-methyl-4-(propan-2-yloxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52935882
4-[[(2S,4R)-1-acetyl-2-methyl-6-(1H-pyrazol-5-yl)-3,4-dihydro-2H-quinolin-4-yl]amino]benzonitrile
CID 135124681
N-[(2S,4R)-1-acetyl-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-4-yl]-N'-hydroxyoctanediamide
CID 90667454
[(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
propan-2-yl N-[(2S,4R)-1-acetyl-2-methyl-6-[6-(methylamino)-3-pyridinyl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;hydrochloride
CID 140591791
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-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 135124875) is [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is CC(=O)N1c2ccc(-c3cnc[nH]3)cc2[C@H](NC(=O)O)C[C@@H]1C.
What is the InChIKey of [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is CVXAZFPPGRHBIV-TVQRCGJNSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-5-13(19-16(22)23)12-6-11(14-7-17-8-18-14)3-4-15(12)20(9)10(2)21/h3-4,6-9,13,19H,5H2,1-2H3,(H,17,18)(H,22,23)/t9-,13+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
[(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 314.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-6-(1H-imidazol-5-yl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 135124875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).