6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate

C15H18NO4- — CID 4191921

IUPAC6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1
InChIKeyJAWZRFZAOPGTPT-UHFFFAOYSA-M
MW276.31 g/mol
LogP0.10
Rot. Bonds6

About 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate

6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (PubChem CID 4191921) has the molecular formula C15H18NO4- and a molecular weight of 276.31 g/mol. Its IUPAC name is 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.

Molecular Properties

Compound Name6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
PubChem CID4191921
Molecular FormulaC15H18NO4-
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate
SMILESO=C([O-])CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1
InChIKeyJAWZRFZAOPGTPT-UHFFFAOYSA-M
XLogP0.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate with MolForge

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Related Compounds

Mgk 264
CID 101008927
N-2-Ethylhexylbicycloheptenedicarboximide
CID 8227
N-Methyl-5-norbornene-2,3-dicarboximide
CID 243912
(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-acetic acid
CID 315730
2-Ethyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 98022
1,2,3,6-tetrahydro-N-octyl-3,6-methanophthalimide
CID 94343
3-(3a-methyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 3245308
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 2793407
2-(2-(dimethylamino)ethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 547574
2-Norbornene-5,6-dicarboximide, N-(diethylaminoethyl)-
CID 95704
2-Pentyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 36432
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-(2-(diethylamino)ethyl)-, monohydrochloride
CID 217690

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The IUPAC name of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate (CID 4191921) is 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate.
What is the SMILES notation for 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The canonical SMILES for 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is O=C([O-])CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
The InChIKey is JAWZRFZAOPGTPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19NO4/c17-11(18)4-2-1-3-7-16-14(19)12-9-5-6-10(8-9)13(12)15(16)20/h5-6,9-10,12-13H,1-4,7-8H2,(H,17,18)/p-1.
What are the key properties of 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate?
6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate has a molecular weight of 276.31 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hexanoate is sourced from PubChem (CID 4191921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).