(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine

C29H46N2O4 — CID 143682116

About (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine

(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine (PubChem CID 143682116) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine.

Molecular Properties

• Compound Name: (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine
• PubChem CID: 143682116
• Molecular Formula: C29H46N2O4
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.35
• IUPAC Name: (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine
• SMILES: C=C1N(CCCCCC)C(=O)CC2C3CCc4cc(OC)ccc4C3CC[C@]12C.C=O.C=O.CN
• InChI: InChI=1S/C26H37NO2.CH5N.2CH2O/c1-5-6-7-8-15-27-18(2)26(3)14-13-22-21-12-10-20(29-4)16-19(21)9-11-23(22)24(26)17-25(27)28;3*1-2/h10,12,16,22-24H,2,5-9,11,13-15,17H2,1,3-4H3;2H2,1H3;2*1H2/t22?,23?,24?,26-;;;/m1.../s1
• InChIKey: CIZJXZGOBIRPAO-BOCVSXFISA-N
• XLogP: 5.29
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine?

The IUPAC name of (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine (CID 143682116) is (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine.

What is the SMILES notation for (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine?

The canonical SMILES for (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine is C=C1N(CCCCCC)C(=O)CC2C3CCc4cc(OC)ccc4C3CC[C@]12C.C=O.C=O.CN.

What is the InChIKey of (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine?

The InChIKey is CIZJXZGOBIRPAO-BOCVSXFISA-N. The full InChI is InChI=1S/C26H37NO2.CH5N.2CH2O/c1-5-6-7-8-15-27-18(2)26(3)14-13-22-21-12-10-20(29-4)16-19(21)9-11-23(22)24(26)17-25(27)28;3*1-2/h10,12,16,22-24H,2,5-9,11,13-15,17H2,1,3-4H3;2H2,1H3;2*1H2/t22?,23?,24?,26-;;;/m1.../s1.

What are the key properties of (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine?

(12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine has a molecular weight of 486.70 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-2-hexyl-8-methoxy-12a-methyl-1-methylidene-4,4a,4b,5,6,10b,11,12-octahydronaphtho[2,1-f]isoquinolin-3-one;formaldehyde;methanamine is sourced from PubChem (CID 143682116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).