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

C27H35N3O3 — CID 142589743

IUPAC2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C/C(CN)=C(\C=C)CCCCN1CCc2cc(C(=O)N3C4CCC3COC4)ccc2C1=O
InChIInChI=1S/C27H35N3O3/c1-3-19(20(4-2)16-28)7-5-6-13-29-14-12-21-15-22(8-11-25(21)27(29)32)26(31)30-23-9-10-24(30)18-33-17-23/h3-4,8,11,15,23-24H,1-2,5-7,9-10,12-14,16-18,28H2/b20-19-
InChIKeyPRUQPOTZBMUEFS-VXPUYCOJSA-N
MW449.60 g/mol
LogP3.49
Rot. Bonds9

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

2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 142589743) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID142589743
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C/C(CN)=C(\C=C)CCCCN1CCc2cc(C(=O)N3C4CCC3COC4)ccc2C1=O
InChIInChI=1S/C27H35N3O3/c1-3-19(20(4-2)16-28)7-5-6-13-29-14-12-21-15-22(8-11-25(21)27(29)32)26(31)30-23-9-10-24(30)18-33-17-23/h3-4,8,11,15,23-24H,1-2,5-7,9-10,12-14,16-18,28H2/b20-19-
InChIKeyPRUQPOTZBMUEFS-VXPUYCOJSA-N
XLogP3.49
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

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
methyl 2-(oxan-4-ylmethyl)-1-oxo-3,4-dihydroisoquinoline-6-carboxylate
CID 168868445
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 175868740
2-(2-aminoethyl)-6-fluoro-3,4-dihydroisoquinolin-1-one
CID 82279729
4-[2-[2-(2-methylpyrrolidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoic acid
CID 68731831
2-[4-[2-(aminomethyl)phenyl]butyl]-6-[(5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-4,4-dimethyl-3H-isoquinolin-1-one
CID 142589674
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927200
6-hydroxy-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 155349008
tert-butyl (3S)-3-[(1R)-2-[1-ethyl-8-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-5-oxo-2,3-dihydro-1,4-benzodiazepin-4-yl]-1-hydroxyethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166927243
6-hydroxy-2-(2-hydroxyethyl)-3,4-dihydroisoquinolin-1-one
CID 115025100
2-[2-amino-2-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 104747758
5-(7-iodo-1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
CID 79787270

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 142589743) is 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one is C=C/C(CN)=C(\C=C)CCCCN1CCc2cc(C(=O)N3C4CCC3COC4)ccc2C1=O.
What is the InChIKey of 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is PRUQPOTZBMUEFS-VXPUYCOJSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-3-19(20(4-2)16-28)7-5-6-13-29-14-12-21-15-22(8-11-25(21)27(29)32)26(31)30-23-9-10-24(30)18-33-17-23/h3-4,8,11,15,23-24H,1-2,5-7,9-10,12-14,16-18,28H2/b20-19-.
What are the key properties of 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one?
2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 449.60 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-6-(aminomethyl)-5-ethenylocta-5,7-dienyl]-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 142589743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).