3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

C22H30N2O — CID 19748117

IUPAC3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCCCCCCc1ccc2c(c1)CCN1C(=O)C3=C(CC21)NCCC3
InChIInChI=1S/C22H30N2O/c1-2-3-4-5-7-16-9-10-18-17(14-16)11-13-24-21(18)15-20-19(22(24)25)8-6-12-23-20/h9-10,14,21,23H,2-8,11-13,15H2,1H3
InChIKeyMDHFIRGVGGNUNF-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.28
Rot. Bonds5

About 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one

3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 19748117) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID19748117
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCCCCCCc1ccc2c(c1)CCN1C(=O)C3=C(CC21)NCCC3
InChIInChI=1S/C22H30N2O/c1-2-3-4-5-7-16-9-10-18-17(14-16)11-13-24-21(18)15-20-19(22(24)25)8-6-12-23-20/h9-10,14,21,23H,2-8,11-13,15H2,1H3
InChIKeyMDHFIRGVGGNUNF-UHFFFAOYSA-N
XLogP4.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 19748117) is 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is CCCCCCc1ccc2c(c1)CCN1C(=O)C3=C(CC21)NCCC3.
What is the InChIKey of 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is MDHFIRGVGGNUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-2-3-4-5-7-16-9-10-18-17(14-16)11-13-24-21(18)15-20-19(22(24)25)8-6-12-23-20/h9-10,14,21,23H,2-8,11-13,15H2,1H3.
What are the key properties of 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 338.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 19748117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).