(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide

C19H25N3O2 — CID 126546457

IUPAC(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
SMILESC=C/C=C\C(=N/C)C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H25N3O2/c1-3-4-9-18(20-2)19(24)21-12-17(23)14-22-11-10-15-7-5-6-8-16(15)13-22/h3-9,17,23H,1,10-14H2,2H3,(H,21,24)/b9-4-,20-18+
InChIKeyGTKPBHIMCNIJEA-IQFPDGFASA-N
MW327.43 g/mol
LogP1.33
Rot. Bonds7

About (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide

(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide (PubChem CID 126546457) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide.

Molecular Properties

Compound Name(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
PubChem CID126546457
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
SMILESC=C/C=C\C(=N/C)C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H25N3O2/c1-3-4-9-18(20-2)19(24)21-12-17(23)14-22-11-10-15-7-5-6-8-16(15)13-22/h3-9,17,23H,1,10-14H2,2H3,(H,21,24)/b9-4-,20-18+
InChIKeyGTKPBHIMCNIJEA-IQFPDGFASA-N
XLogP1.33
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide with MolForge

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Related Compounds

(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide
CID 126546041
(Z)-4-amino-N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminobut-3-enamide
CID 139435385
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenylimino-2-(prop-2-enylideneamino)acetamide
CID 126546071
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(methylamino)-2-(methyliminomethyl)prop-2-enamide
CID 126546045
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
CID 126546069
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-fluoro-2-(methylideneamino)-4-methylimino-4-(oxetan-3-ylamino)but-2-enamide
CID 126724731
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(methylideneamino)-2-methylimino-4-(2-methylsulfonylethylimino)butanamide
CID 123310003
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide?
The IUPAC name of (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide (CID 126546457) is (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide.
What is the SMILES notation for (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide?
The canonical SMILES for (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide is C=C/C=C\C(=N/C)C(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide?
The InChIKey is GTKPBHIMCNIJEA-IQFPDGFASA-N. The full InChI is InChI=1S/C19H25N3O2/c1-3-4-9-18(20-2)19(24)21-12-17(23)14-22-11-10-15-7-5-6-8-16(15)13-22/h3-9,17,23H,1,10-14H2,2H3,(H,21,24)/b9-4-,20-18+.
What are the key properties of (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide?
(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide has a molecular weight of 327.43 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide is sourced from PubChem (CID 126546457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).