2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline

C13H17NO — CID 88877947

IUPAC2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
SMILESC=C=C(OC)N1CCC2C=CC=CC2C1
InChIInChI=1S/C13H17NO/c1-3-13(15-2)14-9-8-11-6-4-5-7-12(11)10-14/h4-7,11-12H,1,8-10H2,2H3
InChIKeyOROHHJMTCDZAJO-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.32
Rot. Bonds2

About 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline

2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline (PubChem CID 88877947) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
PubChem CID88877947
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
SMILESC=C=C(OC)N1CCC2C=CC=CC2C1
InChIInChI=1S/C13H17NO/c1-3-13(15-2)14-9-8-11-6-4-5-7-12(11)10-14/h4-7,11-12H,1,8-10H2,2H3
InChIKeyOROHHJMTCDZAJO-UHFFFAOYSA-N
XLogP2.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-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 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline (CID 88877947) is 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline is C=C=C(OC)N1CCC2C=CC=CC2C1.
What is the InChIKey of 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
The InChIKey is OROHHJMTCDZAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-13(15-2)14-9-8-11-6-4-5-7-12(11)10-14/h4-7,11-12H,1,8-10H2,2H3.
What are the key properties of 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline?
2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline has a molecular weight of 203.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropa-1,2-dienyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 88877947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).