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

C20H25N3O2 — CID 126546041

IUPAC(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide
SMILESC=C/C=C\C(=N/C=C)C(=O)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O2/c1-3-5-10-19(21-4-2)20(25)22-13-18(24)15-23-12-11-16-8-6-7-9-17(16)14-23/h3-10,18,24H,1-2,11-15H2,(H,22,25)/b10-5-,21-19+/t18-/m0/s1
InChIKeyANDLVGYHYRSNOR-LKHLUNLCSA-N
MW339.44 g/mol
LogP1.85
Rot. Bonds8

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

(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide (PubChem CID 126546041) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide.

Molecular Properties

Compound Name(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide
PubChem CID126546041
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide
SMILESC=C/C=C\C(=N/C=C)C(=O)NC[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C20H25N3O2/c1-3-5-10-19(21-4-2)20(25)22-13-18(24)15-23-12-11-16-8-6-7-9-17(16)14-23/h3-10,18,24H,1-2,11-15H2,(H,22,25)/b10-5-,21-19+/t18-/m0/s1
InChIKeyANDLVGYHYRSNOR-LKHLUNLCSA-N
XLogP1.85
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.85
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'}

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Related Compounds

(3Z)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methyliminohexa-3,5-dienamide
CID 126546457
(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
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
CID 126546069
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]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
(E)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(methylamino)-2-(methyliminomethyl)prop-2-enamide
CID 126546045
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-(2-methoxyphenoxy)acetamide
CID 90328740
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
CID 134334488
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide?
The IUPAC name of (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide (CID 126546041) is (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide.
What is the SMILES notation for (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide?
The canonical SMILES for (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide is C=C/C=C\C(=N/C=C)C(=O)NC[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide?
The InChIKey is ANDLVGYHYRSNOR-LKHLUNLCSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-5-10-19(21-4-2)20(25)22-13-18(24)15-23-12-11-16-8-6-7-9-17(16)14-23/h3-10,18,24H,1-2,11-15H2,(H,22,25)/b10-5-,21-19+/t18-/m0/s1.
What are the key properties of (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide?
(3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide has a molecular weight of 339.44 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-ethenyliminohexa-3,5-dienamide is sourced from PubChem (CID 126546041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).