2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane

C29H41N3O4 — CID 142589671

About 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane

2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane (PubChem CID 142589671) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane.

Molecular Properties

• Compound Name: 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane
• PubChem CID: 142589671
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane
• SMILES: C=C/C(CN)=C(\C=C)CCC(O)CN1CCc2cc(C(=O)N3C4CCC3COC4)ccc2C1=O.CC
• InChI: InChI=1S/C27H35N3O4.C2H6/c1-3-18(19(4-2)14-28)5-9-24(31)15-29-12-11-20-13-21(6-10-25(20)27(29)33)26(32)30-22-7-8-23(30)17-34-16-22;1-2/h3-4,6,10,13,22-24,31H,1-2,5,7-9,11-12,14-17,28H2;1-2H3/b19-18-
• InChIKey: LDOYVTMOFNQAJM-TVWXOORISA-N
• XLogP: 3.48
• TPSA: 96.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane?

The IUPAC name of 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane (CID 142589671) is 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane.

What is the SMILES notation for 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane?

The canonical SMILES for 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane is C=C/C(CN)=C(\C=C)CCC(O)CN1CCc2cc(C(=O)N3C4CCC3COC4)ccc2C1=O.CC.

What is the InChIKey of 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane?

The InChIKey is LDOYVTMOFNQAJM-TVWXOORISA-N. The full InChI is InChI=1S/C27H35N3O4.C2H6/c1-3-18(19(4-2)14-28)5-9-24(31)15-29-12-11-20-13-21(6-10-25(20)27(29)33)26(32)30-22-7-8-23(30)17-34-16-22;1-2/h3-4,6,10,13,22-24,31H,1-2,5,7-9,11-12,14-17,28H2;1-2H3/b19-18-;.

What are the key properties of 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane?

2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane has a molecular weight of 495.66 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-6-(aminomethyl)-5-ethenyl-2-hydroxyocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one;ethane is sourced from PubChem (CID 142589671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).