(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide

C28H36N2O4 — CID 23958145

IUPAC(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide
SMILESCO[C@H](c1ccc(N2CCCCC2=O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C28H36N2O4/c1-22(9-8-13-26(32)29(19-20-31)21-23-10-4-3-5-11-23)28(34-2)24-14-16-25(17-15-24)30-18-7-6-12-27(30)33/h3-5,8-11,14-17,22,28,31H,6-7,12-13,18-21H2,1-2H3/b9-8+/t22-,28+/m1/s1
InChIKeyPYYHCZZOKPONTC-DHMJWRNHSA-N
MW464.61 g/mol
LogP4.49
Rot. Bonds11

About (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide

(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide (PubChem CID 23958145) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide.

Molecular Properties

Compound Name(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide
PubChem CID23958145
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide
SMILESCO[C@H](c1ccc(N2CCCCC2=O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1
InChIInChI=1S/C28H36N2O4/c1-22(9-8-13-26(32)29(19-20-31)21-23-10-4-3-5-11-23)28(34-2)24-14-16-25(17-15-24)30-18-7-6-12-27(30)33/h3-5,8-11,14-17,22,28,31H,6-7,12-13,18-21H2,1-2H3/b9-8+/t22-,28+/m1/s1
InChIKeyPYYHCZZOKPONTC-DHMJWRNHSA-N
XLogP4.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide
CID 23958146
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23930147
(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-[4-[[(2S)-2-hydroxypropanoyl]amino]phenyl]-6-methoxy-5-methylhex-3-enamide
CID 23817917
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-2-oxo-5-(2-oxoazocan-1-yl)-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23902049
(E,5R)-N-benzyl-N-(2-hydroxyethyl)-5-[(3S)-3-hydroxy-2-oxo-1-[[3-(2-oxoazetidin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23817853
N-benzyl-2-[(2R,3S,4R,5S)-3-[hydroxy(dimethyl)silyl]-4-methyl-5-[2-[4-(2-oxopiperidin-1-yl)phenyl]ethyl]oxolan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 23873963
(E,5S)-N-benzyl-5-[(3R)-1-benzyl-3-hydroxy-2-oxo-5-(2-oxopiperazin-1-yl)indol-3-yl]-N-(2-hydroxyethyl)hex-3-enamide
CID 23760064
N-ethyl-N-(2-hydroxyethyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 78821691
N-benzyl-N-ethyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 110295271
N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27666071
(E,5S)-N-benzyl-N-(2-hydroxyethyl)-5-[(3R)-3-hydroxy-5-nitro-2-oxo-1-[[4-(2-oxopiperazin-1-yl)phenyl]methyl]indol-3-yl]hex-3-enamide
CID 23874290
1-[4-[2-(aminomethyl)-3-fluoro-1-methoxypropyl]phenyl]piperidin-2-one
CID 143418405

Frequently Asked Questions

What is the IUPAC name of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide?
The IUPAC name of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide (CID 23958145) is (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide.
What is the SMILES notation for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide?
The canonical SMILES for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide is CO[C@H](c1ccc(N2CCCCC2=O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1.
What is the InChIKey of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide?
The InChIKey is PYYHCZZOKPONTC-DHMJWRNHSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-22(9-8-13-26(32)29(19-20-31)21-23-10-4-3-5-11-23)28(34-2)24-14-16-25(17-15-24)30-18-7-6-12-27(30)33/h3-5,8-11,14-17,22,28,31H,6-7,12-13,18-21H2,1-2H3/b9-8+/t22-,28+/m1/s1.
What are the key properties of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide?
(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide has a molecular weight of 464.61 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(2-oxopiperidin-1-yl)phenyl]hex-3-enamide is sourced from PubChem (CID 23958145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).