(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine

C17H25NO2 — CID 163975824

IUPAC(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine
SMILESCOC[C@H](C)/C=C/C[C@@H](CN)C1=CC=C(OC)C2C=C12
InChIInChI=1S/C17H25NO2/c1-12(11-19-2)5-4-6-13(10-18)14-7-8-17(20-3)16-9-15(14)16/h4-5,7-9,12-13,16H,6,10-11,18H2,1-3H3/b5-4+/t12-,13+,16?/m1/s1
InChIKeySUALTVBISJZXIQ-HKHKWJBASA-N
MW275.39 g/mol
LogP2.82
Rot. Bonds8

About (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine

(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine (PubChem CID 163975824) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine.

Molecular Properties

Compound Name(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine
PubChem CID163975824
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine
SMILESCOC[C@H](C)/C=C/C[C@@H](CN)C1=CC=C(OC)C2C=C12
InChIInChI=1S/C17H25NO2/c1-12(11-19-2)5-4-6-13(10-18)14-7-8-17(20-3)16-9-15(14)16/h4-5,7-9,12-13,16H,6,10-11,18H2,1-3H3/b5-4+/t12-,13+,16?/m1/s1
InChIKeySUALTVBISJZXIQ-HKHKWJBASA-N
XLogP2.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

2-(7-Oxatricyclo[9.4.0.01,6]pentadeca-3,5,8,10-tetraen-14-yl)ethanamine
CID 54044857
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CID 57057151
3-Cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)propan-1-amine
CID 69136576
2-(3,10-Dimethoxy-4-tricyclo[7.4.1.05,14]tetradeca-1(13),2,5(14),9,11-pentaenyl)ethanamine
CID 88193746
4-Cyclohexa-1,3-dien-1-yl-3-(1,4-dioxin-2-yl)butan-1-amine
CID 91534886
3-[6-[2-(3-Bicyclo[4.1.0]hepta-2,4-dienyl)prop-2-enyl]-5-ethylidene-3-(3-methylcyclohexa-2,4-dien-1-yl)cyclohexen-1-yl]oxypropan-1-amine
CID 123414268
3-[(1S)-5-(2-propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 130373101
3-[5-(2-Propylpentoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 130373211
(2R)-3-[5-(cyclohexylmethoxy)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
CID 130373329
3-[5-(2-Propylpent-4-enoxy)cyclohexa-2,4-dien-1-yl]propan-1-amine
CID 130373360
(3S)-3-(4-methoxycyclohexa-1,3-dien-1-yl)butan-2-amine
CID 142052797
(4E,6E)-4-ethylidene-6-methoxy-3-propylnona-6,8-dien-1-amine
CID 144319518

Frequently Asked Questions

What is the IUPAC name of (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine?
The IUPAC name of (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine (CID 163975824) is (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine.
What is the SMILES notation for (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine?
The canonical SMILES for (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine is COC[C@H](C)/C=C/C[C@@H](CN)C1=CC=C(OC)C2C=C12.
What is the InChIKey of (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine?
The InChIKey is SUALTVBISJZXIQ-HKHKWJBASA-N. The full InChI is InChI=1S/C17H25NO2/c1-12(11-19-2)5-4-6-13(10-18)14-7-8-17(20-3)16-9-15(14)16/h4-5,7-9,12-13,16H,6,10-11,18H2,1-3H3/b5-4+/t12-,13+,16?/m1/s1.
What are the key properties of (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine?
(E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine has a molecular weight of 275.39 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,6R)-7-methoxy-2-(5-methoxy-2-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-6-methylhept-4-en-1-amine is sourced from PubChem (CID 163975824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).