(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide

C20H26N2O2 — CID 126761467

IUPAC(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide
SMILESC=C/C(=C\C=C/C)NC(=O)[C@@](C)(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H26N2O2/c1-4-6-11-18(5-2)21-19(23)20(3,24)15-22-13-12-16-9-7-8-10-17(16)14-22/h4-11,24H,2,12-15H2,1,3H3,(H,21,23)/b6-4-,18-11+/t20-/m0/s1
InChIKeyVNOVQOAJEJQOGA-MPDVOIJXSA-N
MW326.44 g/mol
LogP2.56
Rot. Bonds6

About (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide

(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 126761467) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide
PubChem CID126761467
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide
SMILESC=C/C(=C\C=C/C)NC(=O)[C@@](C)(O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H26N2O2/c1-4-6-11-18(5-2)21-19(23)20(3,24)15-22-13-12-16-9-7-8-10-17(16)14-22/h4-11,24H,2,12-15H2,1,3H3,(H,21,23)/b6-4-,18-11+/t20-/m0/s1
InChIKeyVNOVQOAJEJQOGA-MPDVOIJXSA-N
XLogP2.56
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
CID 62271000
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal
CID 62277527
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314619
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-3-methyl-1-(4-methylbenzene-5-id-1-yl)butan-2-one;ethane;yttrium
CID 157177876
methyl 2,2-dimethyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propanoate
CID 79619970
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
2-methyl-3,4-dihydro-1H-isoquinoline;propane;prop-1-ene
CID 143297681
(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
CID 126546457
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoyl chloride
CID 39255650
3,3-dimethyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-one
CID 63152667
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide (CID 126761467) is (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide is C=C/C(=C\C=C/C)NC(=O)[C@@](C)(O)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is VNOVQOAJEJQOGA-MPDVOIJXSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-6-11-18(5-2)21-19(23)20(3,24)15-22-13-12-16-9-7-8-10-17(16)14-22/h4-11,24H,2,12-15H2,1,3H3,(H,21,23)/b6-4-,18-11+/t20-/m0/s1.
What are the key properties of (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide?
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 326.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 126761467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).