(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C27H26N4O2 — CID 58720109

IUPAC(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1c2ccccc2CC[C@@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H26N4O2/c28-22(16-18-10-13-21(32)14-11-18)27(33)31-24-9-5-4-8-20(24)12-15-25(31)26-29-17-23(30-26)19-6-2-1-3-7-19/h1-11,13-14,17,22,25,32H,12,15-16,28H2,(H,29,30)/t22-,25+/m0/s1
InChIKeyYZXMIJFGKNFGOU-WIOPSUGQSA-N
MW438.53 g/mol
LogP4.37
Rot. Bonds5

About (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 58720109) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID58720109
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1c2ccccc2CC[C@@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C27H26N4O2/c28-22(16-18-10-13-21(32)14-11-18)27(33)31-24-9-5-4-8-20(24)12-15-25(31)26-29-17-23(30-26)19-6-2-1-3-7-19/h1-11,13-14,17,22,25,32H,12,15-16,28H2,(H,29,30)/t22-,25+/m0/s1
InChIKeyYZXMIJFGKNFGOU-WIOPSUGQSA-N
XLogP4.37
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
CID 10343588
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 11754666
(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 10481113
4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
CID 10455455
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-(4-hydroxyphenyl)propan-1-one
CID 62230153
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)piperidin-1-yl]propan-1-one
CID 58631261
[4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 10435606
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate
CID 70937111
[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68605497
(2S,4Z,5Z)-2-amino-4-ethylidene-7-methyl-1-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]octa-5,7-dien-1-one
CID 89357844
[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-2,3-dihydro-1H-indol-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3-dihydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 118348010
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 58720109) is (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is N[C@@H](Cc1ccc(O)cc1)C(=O)N1c2ccccc2CC[C@@H]1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is YZXMIJFGKNFGOU-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H26N4O2/c28-22(16-18-10-13-21(32)14-11-18)27(33)31-24-9-5-4-8-20(24)12-15-25(31)26-29-17-23(30-26)19-6-2-1-3-7-19/h1-11,13-14,17,22,25,32H,12,15-16,28H2,(H,29,30)/t22-,25+/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 438.53 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 58720109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).