3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline

C21H27NO — CID 155370372

IUPAC3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline
SMILESC=CC1N=C(C(=C)/C=C\C)c2cc(C)cc(C)c2C1CCOC
InChIInChI=1S/C21H27NO/c1-7-9-15(4)21-18-13-14(3)12-16(5)20(18)17(10-11-23-6)19(8-2)22-21/h7-9,12-13,17,19H,2,4,10-11H2,1,3,5-6H3/b9-7-
InChIKeyUPJQQSNOLVIVFR-CLFYSBASSA-N
MW309.45 g/mol
LogP4.91
Rot. Bonds6

About 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline

3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline (PubChem CID 155370372) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline
PubChem CID155370372
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline
SMILESC=CC1N=C(C(=C)/C=C\C)c2cc(C)cc(C)c2C1CCOC
InChIInChI=1S/C21H27NO/c1-7-9-15(4)21-18-13-14(3)12-16(5)20(18)17(10-11-23-6)19(8-2)22-21/h7-9,12-13,17,19H,2,4,10-11H2,1,3,5-6H3/b9-7-
InChIKeyUPJQQSNOLVIVFR-CLFYSBASSA-N
XLogP4.91
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline?
The IUPAC name of 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline (CID 155370372) is 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline?
The canonical SMILES for 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline is C=CC1N=C(C(=C)/C=C\C)c2cc(C)cc(C)c2C1CCOC.
What is the InChIKey of 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline?
The InChIKey is UPJQQSNOLVIVFR-CLFYSBASSA-N. The full InChI is InChI=1S/C21H27NO/c1-7-9-15(4)21-18-13-14(3)12-16(5)20(18)17(10-11-23-6)19(8-2)22-21/h7-9,12-13,17,19H,2,4,10-11H2,1,3,5-6H3/b9-7-.
What are the key properties of 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline?
3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline has a molecular weight of 309.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4-(2-methoxyethyl)-5,7-dimethyl-1-[(3Z)-penta-1,3-dien-2-yl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 155370372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).