N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide

C25H38N2O2 — CID 123493465

IUPACN-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
SMILESO=C(CCCCC(=O)N1CCCC2CCCC=C21)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N2O2/c28-23(26-25-15-18-12-19(16-25)14-20(13-18)17-25)9-3-4-10-24(29)27-11-5-7-21-6-1-2-8-22(21)27/h8,18-21H,1-7,9-17H2,(H,26,28)
InChIKeyFWELOASNZKLANZ-UHFFFAOYSA-N
MW398.59 g/mol
LogP4.94
Rot. Bonds6

About N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide

N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide (PubChem CID 123493465) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
PubChem CID123493465
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC NameN-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
SMILESO=C(CCCCC(=O)N1CCCC2CCCC=C21)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H38N2O2/c28-23(26-25-15-18-12-19(16-25)14-20(13-18)17-25)9-3-4-10-24(29)27-11-5-7-21-6-1-2-8-22(21)27/h8,18-21H,1-7,9-17H2,(H,26,28)
InChIKeyFWELOASNZKLANZ-UHFFFAOYSA-N
XLogP4.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.94
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 N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide?
The IUPAC name of N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide (CID 123493465) is N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide.
What is the SMILES notation for N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide?
The canonical SMILES for N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide is O=C(CCCCC(=O)N1CCCC2CCCC=C21)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide?
The InChIKey is FWELOASNZKLANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c28-23(26-25-15-18-12-19(16-25)14-20(13-18)17-25)9-3-4-10-24(29)27-11-5-7-21-6-1-2-8-22(21)27/h8,18-21H,1-7,9-17H2,(H,26,28).
What are the key properties of N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide?
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide has a molecular weight of 398.59 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide is sourced from PubChem (CID 123493465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).