6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid

C16H28N2O3 — CID 61204286

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H28N2O3/c19-15(20)8-2-1-5-10-17-16(21)18-11-9-13-6-3-4-7-14(13)12-18/h13-14H,1-12H2,(H,17,21)(H,19,20)
InChIKeyARAOETSFHCDZIF-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.85
Rot. Bonds6

About 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid (PubChem CID 61204286) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid
PubChem CID61204286
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid
SMILESO=C(O)CCCCCNC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C16H28N2O3/c19-15(20)8-2-1-5-10-17-16(21)18-11-9-13-6-3-4-7-14(13)12-18/h13-14H,1-12H2,(H,17,21)(H,19,20)
InChIKeyARAOETSFHCDZIF-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid (CID 61204286) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid is O=C(O)CCCCCNC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid?
The InChIKey is ARAOETSFHCDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c19-15(20)8-2-1-5-10-17-16(21)18-11-9-13-6-3-4-7-14(13)12-18/h13-14H,1-12H2,(H,17,21)(H,19,20).
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid?
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)hexanoic acid is sourced from PubChem (CID 61204286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).