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

C20H36N2O2 — CID 66794778

IUPAC6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide
SMILESCCCCN(C)C(=O)CCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C20H36N2O2/c1-3-4-14-21(2)19(23)11-7-8-12-20(24)22-15-13-17-9-5-6-10-18(17)16-22/h17-18H,3-16H2,1-2H3
InChIKeyDUGQOAAJYHPHNI-UHFFFAOYSA-N
MW336.52 g/mol
LogP3.84
Rot. Bonds8

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

6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide (PubChem CID 66794778) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide.

Molecular Properties

Compound Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide
PubChem CID66794778
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide
SMILESCCCCN(C)C(=O)CCCCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C20H36N2O2/c1-3-4-14-21(2)19(23)11-7-8-12-20(24)22-15-13-17-9-5-6-10-18(17)16-22/h17-18H,3-16H2,1-2H3
InChIKeyDUGQOAAJYHPHNI-UHFFFAOYSA-N
XLogP3.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.84
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 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide?
The IUPAC name of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide (CID 66794778) is 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide.
What is the SMILES notation for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide?
The canonical SMILES for 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide is CCCCN(C)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-butyl-N-methyl-6-oxohexanamide?
The InChIKey is DUGQOAAJYHPHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-3-4-14-21(2)19(23)11-7-8-12-20(24)22-15-13-17-9-5-6-10-18(17)16-22/h17-18H,3-16H2,1-2H3.
What are the key properties of 6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide?
6-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-butyl-N-methyl-6-oxohexanamide has a molecular weight of 336.52 g/mol, XLogP of 3.84, 8 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-butyl-N-methyl-6-oxohexanamide is sourced from PubChem (CID 66794778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).