methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate

C16H25NO3 — CID 66794417

IUPACmethyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C16H25NO3/c1-20-16(19)9-5-4-8-15(18)17-11-10-13-6-2-3-7-14(13)12-17/h7,13H,2-6,8-12H2,1H3
InChIKeySPFHMPPBASYBCO-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.68
Rot. Bonds5

About methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate

methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate (PubChem CID 66794417) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate
PubChem CID66794417
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCC2CCCC=C2C1
InChIInChI=1S/C16H25NO3/c1-20-16(19)9-5-4-8-15(18)17-11-10-13-6-2-3-7-14(13)12-17/h7,13H,2-6,8-12H2,1H3
InChIKeySPFHMPPBASYBCO-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
The IUPAC name of methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate (CID 66794417) is methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate.
What is the SMILES notation for methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
The canonical SMILES for methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCC2CCCC=C2C1.
What is the InChIKey of methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
The InChIKey is SPFHMPPBASYBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-20-16(19)9-5-4-8-15(18)17-11-10-13-6-2-3-7-14(13)12-17/h7,13H,2-6,8-12H2,1H3.
What are the key properties of methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate?
methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate has a molecular weight of 279.38 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate is sourced from PubChem (CID 66794417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).