(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone

C56H71N5O6 — CID 161329334

IUPAC(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
SMILESCC(=O)C1Cc2ccccc2CN1C.CN/C(=C/c1ccccc1)C(C)=O.CN/C(=C\c1ccccc1)C(C)=O.CNC(C(C)=O)[C@@H](O)c1ccccc1.CNC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H15NO.C11H15NO2.C11H15NO.2C11H13NO/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2;1-8(13)10(12-2)11(14)9-6-4-3-5-7-9;3*1-9(13)11(12-2)8-10-6-4-3-5-7-10/h3-6,12H,7-8H2,1-2H3;3-7,10-12,14H,1-2H3;3-7,11-12H,8H2,1-2H3;2*3-8,12H,1-2H3/b;;;11-8+;11-8-/t;10?,11-;;;/m.0.../s1
InChIKeyVLFACTMQYOTSJP-DDGICNLOSA-N
MW910.21 g/mol
LogP7.61
Rot. Bonds15

About (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone

(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone (PubChem CID 161329334) has the molecular formula C56H71N5O6 and a molecular weight of 910.21 g/mol. Its IUPAC name is (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
PubChem CID161329334
Molecular FormulaC56H71N5O6
Molecular Weight910.21 g/mol
Exact Mass909.54
IUPAC Name(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
SMILESCC(=O)C1Cc2ccccc2CN1C.CN/C(=C/c1ccccc1)C(C)=O.CN/C(=C\c1ccccc1)C(C)=O.CNC(C(C)=O)[C@@H](O)c1ccccc1.CNC(Cc1ccccc1)C(C)=O
InChIInChI=1S/C12H15NO.C11H15NO2.C11H15NO.2C11H13NO/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2;1-8(13)10(12-2)11(14)9-6-4-3-5-7-9;3*1-9(13)11(12-2)8-10-6-4-3-5-7-10/h3-6,12H,7-8H2,1-2H3;3-7,10-12,14H,1-2H3;3-7,11-12H,8H2,1-2H3;2*3-8,12H,1-2H3/b;;;11-8+;11-8-/t;10?,11-;;;/m.0.../s1
InChIKeyVLFACTMQYOTSJP-DDGICNLOSA-N
XLogP7.61
TPSA156.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.21
LogP ≤ 57.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-phenylpropanal;(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;methane;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone
CID 159932079
(1Z)-1-[[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]methylidene]naphthalen-2-one;bis(propan-2-ol);titanium
CID 10579575

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
The IUPAC name of (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone (CID 161329334) is (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone.
What is the SMILES notation for (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
The canonical SMILES for (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone is CC(=O)C1Cc2ccccc2CN1C.CN/C(=C/c1ccccc1)C(C)=O.CN/C(=C\c1ccccc1)C(C)=O.CNC(C(C)=O)[C@@H](O)c1ccccc1.CNC(Cc1ccccc1)C(C)=O.
What is the InChIKey of (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
The InChIKey is VLFACTMQYOTSJP-DDGICNLOSA-N. The full InChI is InChI=1S/C12H15NO.C11H15NO2.C11H15NO.2C11H13NO/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2;1-8(13)10(12-2)11(14)9-6-4-3-5-7-9;3*1-9(13)11(12-2)8-10-6-4-3-5-7-10/h3-6,12H,7-8H2,1-2H3;3-7,10-12,14H,1-2H3;3-7,11-12H,8H2,1-2H3;2*3-8,12H,1-2H3/b;;;11-8+;11-8-/t;10?,11-;;;/m.0.../s1.
What are the key properties of (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone?
(4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone has a molecular weight of 910.21 g/mol, XLogP of 7.61, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-3-(methylamino)-4-phenylbutan-2-one;3-(methylamino)-4-phenylbutan-2-one;(Z)-3-(methylamino)-4-phenylbut-3-en-2-one;(E)-3-(methylamino)-4-phenylbut-3-en-2-one;1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanone is sourced from PubChem (CID 161329334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).