6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide

C27H36N2O2 — CID 66802286

About 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide (PubChem CID 66802286) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide.

Molecular Properties

• Compound Name: 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide
• PubChem CID: 66802286
• Molecular Formula: C27H36N2O2
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.28
• IUPAC Name: 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide
• SMILES: CN(Cc1cccc2ccccc12)C(=O)CCCCC(=O)N1CCC2CCCCC2C1
• InChI: InChI=1S/C27H36N2O2/c1-28(19-24-13-8-12-22-10-4-5-14-25(22)24)26(30)15-6-7-16-27(31)29-18-17-21-9-2-3-11-23(21)20-29/h4-5,8,10,12-14,21,23H,2-3,6-7,9,11,15-20H2,1H3
• InChIKey: FHBRIQIDDLQICE-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide?

The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide (CID 66802286) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide.

What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide?

The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide is CN(Cc1cccc2ccccc12)C(=O)CCCCC(=O)N1CCC2CCCCC2C1.

What is the InChIKey of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide?

The InChIKey is FHBRIQIDDLQICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-28(19-24-13-8-12-22-10-4-5-14-25(22)24)26(30)15-6-7-16-27(31)29-18-17-21-9-2-3-11-23(21)20-29/h4-5,8,10,12-14,21,23H,2-3,6-7,9,11,15-20H2,1H3.

What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide?

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide has a molecular weight of 420.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methyl-N-(naphthalen-1-ylmethyl)-6-oxohexanamide is sourced from PubChem (CID 66802286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).