1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline

C23H27NO — CID 89125752

IUPAC1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESC=C/C=C\C=C/C=C\C=C(\OC)C(=C)C1c2ccccc2CCN1C
InChIInChI=1S/C23H27NO/c1-5-6-7-8-9-10-11-16-22(25-4)19(2)23-21-15-13-12-14-20(21)17-18-24(23)3/h5-16,23H,1-2,17-18H2,3-4H3/b7-6-,9-8-,11-10-,22-16+
InChIKeyJVUUXASVDUBWII-TVGSYHPFSA-N
MW333.48 g/mol
LogP5.16
Rot. Bonds7

About 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline

1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 89125752) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID89125752
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESC=C/C=C\C=C/C=C\C=C(\OC)C(=C)C1c2ccccc2CCN1C
InChIInChI=1S/C23H27NO/c1-5-6-7-8-9-10-11-16-22(25-4)19(2)23-21-15-13-12-14-20(21)17-18-24(23)3/h5-16,23H,1-2,17-18H2,3-4H3/b7-6-,9-8-,11-10-,22-16+
InChIKeyJVUUXASVDUBWII-TVGSYHPFSA-N
XLogP5.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 89125752) is 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline is C=C/C=C\C=C/C=C\C=C(\OC)C(=C)C1c2ccccc2CCN1C.
What is the InChIKey of 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JVUUXASVDUBWII-TVGSYHPFSA-N. The full InChI is InChI=1S/C23H27NO/c1-5-6-7-8-9-10-11-16-22(25-4)19(2)23-21-15-13-12-14-20(21)17-18-24(23)3/h5-16,23H,1-2,17-18H2,3-4H3/b7-6-,9-8-,11-10-,22-16+.
What are the key properties of 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline?
1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 333.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5Z,7Z,9Z)-3-methoxydodeca-1,3,5,7,9,11-hexaen-2-yl]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 89125752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).