[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C18H21NO4 — CID 143741075

IUPAC[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCc2cc(OC)c(O)cc2C1
InChIInChI=1S/C18H21NO4/c1-4-6-13(5-2)12-23-18(21)19-8-7-14-10-17(22-3)16(20)9-15(14)11-19/h4-6,9-10,20H,1-2,7-8,11-12H2,3H3/b13-6+
InChIKeyHQPGUTRRQYUCQJ-AWNIVKPZSA-N
MW315.37 g/mol
LogP3.19
Rot. Bonds5

About [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143741075) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID143741075
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C/C=C(\C=C)COC(=O)N1CCc2cc(OC)c(O)cc2C1
InChIInChI=1S/C18H21NO4/c1-4-6-13(5-2)12-23-18(21)19-8-7-14-10-17(22-3)16(20)9-15(14)11-19/h4-6,9-10,20H,1-2,7-8,11-12H2,3H3/b13-6+
InChIKeyHQPGUTRRQYUCQJ-AWNIVKPZSA-N
XLogP3.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
benzyl 7-formyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146564812
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
4-(5-hydroxy-6-methoxy-1,3-dihydroisoindol-2-yl)-2-methyl-4-oxobutanoic acid
CID 174229254
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
N-(2-chloroacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 43328770

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143741075) is [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C/C=C(\C=C)COC(=O)N1CCc2cc(OC)c(O)cc2C1.
What is the InChIKey of [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HQPGUTRRQYUCQJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-6-13(5-2)12-23-18(21)19-8-7-14-10-17(22-3)16(20)9-15(14)11-19/h4-6,9-10,20H,1-2,7-8,11-12H2,3H3/b13-6+.
What are the key properties of [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-ethenylpenta-2,4-dienyl] 7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143741075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).