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

C22H30N2O — CID 57112435

IUPAC3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCCCCCCc1ccc2c(c1)CCN1C(=O)C3CCCN=C3CC21
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/h9-10,14,19,21H,2-8,11-13,15H2,1H3
InChIKeyODRBGGBNEMGQJS-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.49
Rot. Bonds5

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

3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (PubChem CID 57112435) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.

Molecular Properties

Compound Name3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
PubChem CID57112435
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
SMILESCCCCCCc1ccc2c(c1)CCN1C(=O)C3CCCN=C3CC21
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/h9-10,14,19,21H,2-8,11-13,15H2,1H3
InChIKeyODRBGGBNEMGQJS-UHFFFAOYSA-N
XLogP4.49
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-5,6,9,10,11,12,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 19748117
4-methyl-9-propyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 58155453
(8aS,12aR,13aR)-3-hexyl-6,8,8a,9,10,11,12,12a,13,13a-decahydro-5H-isoquinolino[2,1-g][1,6]naphthyridine
CID 57179195
5-octyl-2,3-dihydroinden-1-one
CID 67248522
3-[[(8aR,12aS,13aS)-3-hexyl-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-12-yl]sulfonyl]propan-1-amine
CID 67881599
(8aS,12aS,13aS)-3-hexoxy-5,6,8a,9,10,11,12,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 57155393
2-[(2-octyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)amino]propane-1,3-diol
CID 67046349
6-hexyl-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 57083921
7-octyl-1,2,3,4-tetrahydroquinoline
CID 106778470
2-(2-nonylphenyl)cyclohexan-1-one
CID 67726706
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877
8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,6(11),7,9,14,19(24),20,22-nonaene
CID 162784825

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The IUPAC name of 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one (CID 57112435) is 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one.
What is the SMILES notation for 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The canonical SMILES for 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is CCCCCCc1ccc2c(c1)CCN1C(=O)C3CCCN=C3CC21.
What is the InChIKey of 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
The InChIKey is ODRBGGBNEMGQJS-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/h9-10,14,19,21H,2-8,11-13,15H2,1H3.
What are the key properties of 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one?
3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one has a molecular weight of 338.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5,6,8a,9,10,11,13,13a-octahydroisoquinolino[2,1-g][1,6]naphthyridin-8-one is sourced from PubChem (CID 57112435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).