1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione

C27H43NO2 — CID 158171057

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione
SMILESO=C(CCCCCC(=O)N1CCCC2CCCCC21)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H43NO2/c29-24(19-27-16-20-13-21(17-27)15-22(14-20)18-27)9-2-1-3-11-26(30)28-12-6-8-23-7-4-5-10-25(23)28/h20-23,25H,1-19H2
InChIKeyFXLMPOMMLXPCDU-UHFFFAOYSA-N
MW413.65 g/mol
LogP6.29
Rot. Bonds8

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione (PubChem CID 158171057) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione
PubChem CID158171057
Molecular FormulaC27H43NO2
Molecular Weight413.65 g/mol
Exact Mass413.33
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione
SMILESO=C(CCCCCC(=O)N1CCCC2CCCCC21)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H43NO2/c29-24(19-27-16-20-13-21(17-27)15-22(14-20)18-27)9-2-1-3-11-26(30)28-12-6-8-23-7-4-5-10-25(23)28/h20-23,25H,1-19H2
InChIKeyFXLMPOMMLXPCDU-UHFFFAOYSA-N
XLogP6.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.65
LogP ≤ 56.29
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione (CID 158171057) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione is O=C(CCCCCC(=O)N1CCCC2CCCCC21)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione?
The InChIKey is FXLMPOMMLXPCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO2/c29-24(19-27-16-20-13-21(17-27)15-22(14-20)18-27)9-2-1-3-11-26(30)28-12-6-8-23-7-4-5-10-25(23)28/h20-23,25H,1-19H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione has a molecular weight of 413.65 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-(1-adamantyl)octane-1,7-dione is sourced from PubChem (CID 158171057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).