3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline

C26H37NO — CID 155370388

IUPAC3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline
SMILESC=CC1N=C(C(=C)/C=C(\C)C(C)(C)CC)c2cc(C)ccc2C1(C)CCOC
InChIInChI=1S/C26H37NO/c1-10-23-26(8,14-15-28-9)22-13-12-18(3)16-21(22)24(27-23)19(4)17-20(5)25(6,7)11-2/h10,12-13,16-17,23H,1,4,11,14-15H2,2-3,5-9H3/b20-17+
InChIKeyZKSLLRLJTMHUFC-LVZFUZTISA-N
MW379.59 g/mol
LogP6.59
Rot. Bonds8

About 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline

3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline (PubChem CID 155370388) has the molecular formula C26H37NO and a molecular weight of 379.59 g/mol. Its IUPAC name is 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline.

Molecular Properties

Compound Name3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline
PubChem CID155370388
Molecular FormulaC26H37NO
Molecular Weight379.59 g/mol
Exact Mass379.29
IUPAC Name3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline
SMILESC=CC1N=C(C(=C)/C=C(\C)C(C)(C)CC)c2cc(C)ccc2C1(C)CCOC
InChIInChI=1S/C26H37NO/c1-10-23-26(8,14-15-28-9)22-13-12-18(3)16-21(22)24(27-23)19(4)17-20(5)25(6,7)11-2/h10,12-13,16-17,23H,1,4,11,14-15H2,2-3,5-9H3/b20-17+
InChIKeyZKSLLRLJTMHUFC-LVZFUZTISA-N
XLogP6.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.59
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'}

Analyze 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline?
The IUPAC name of 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline (CID 155370388) is 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline.
What is the SMILES notation for 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline?
The canonical SMILES for 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline is C=CC1N=C(C(=C)/C=C(\C)C(C)(C)CC)c2cc(C)ccc2C1(C)CCOC.
What is the InChIKey of 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline?
The InChIKey is ZKSLLRLJTMHUFC-LVZFUZTISA-N. The full InChI is InChI=1S/C26H37NO/c1-10-23-26(8,14-15-28-9)22-13-12-18(3)16-21(22)24(27-23)19(4)17-20(5)25(6,7)11-2/h10,12-13,16-17,23H,1,4,11,14-15H2,2-3,5-9H3/b20-17+.
What are the key properties of 3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline?
3-ethenyl-4-(2-methoxyethyl)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline has a molecular weight of 379.59 g/mol, XLogP of 6.59, 8 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)-4,7-dimethyl-1-[(3E)-4,5,5-trimethylhepta-1,3-dien-2-yl]-3H-isoquinoline is sourced from PubChem (CID 155370388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).