N-hexylisoquinoline-6-carboxamide

C16H20N2O — CID 110485174

IUPACN-hexylisoquinoline-6-carboxamide
SMILESCCCCCCNC(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H20N2O/c1-2-3-4-5-9-18-16(19)14-6-7-15-12-17-10-8-13(15)11-14/h6-8,10-12H,2-5,9H2,1H3,(H,18,19)
InChIKeyAPXMMHLWDCBBNR-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.54
Rot. Bonds6

About N-hexylisoquinoline-6-carboxamide

N-hexylisoquinoline-6-carboxamide (PubChem CID 110485174) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is N-hexylisoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-hexylisoquinoline-6-carboxamide
PubChem CID110485174
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC NameN-hexylisoquinoline-6-carboxamide
SMILESCCCCCCNC(=O)c1ccc2cnccc2c1
InChIInChI=1S/C16H20N2O/c1-2-3-4-5-9-18-16(19)14-6-7-15-12-17-10-8-13(15)11-14/h6-8,10-12H,2-5,9H2,1H3,(H,18,19)
InChIKeyAPXMMHLWDCBBNR-UHFFFAOYSA-N
XLogP3.54
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.54
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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Related Compounds

N-(3-hydroxypropyl)isoquinoline-6-carboxamide
CID 110485097
N-ethylisoquinoline-6-carboxamide
CID 110485080
N-[3-(dimethylamino)propyl]isoquinoline-6-carboxamide
CID 110485149
N-octadecylnaphthalene-2-carboxamide
CID 20549010
N-heptylnaphthalene-2-carboxamide
CID 91722099
N-pentylnaphthalene-2-carboxamide
CID 91722098
N-hexylpyridine-4-carboxamide
CID 3423732
N-pentylpyridine-4-carboxamide
CID 2307296
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
CID 110485164
N-octadecylpyridine-3-carboxamide
CID 3547337
N-octylquinoline-6-carboxamide
CID 68863650
N-hexyl-3,4-dimethylbenzamide
CID 4523484

Frequently Asked Questions

What is the IUPAC name of N-hexylisoquinoline-6-carboxamide?
The IUPAC name of N-hexylisoquinoline-6-carboxamide (CID 110485174) is N-hexylisoquinoline-6-carboxamide.
What is the SMILES notation for N-hexylisoquinoline-6-carboxamide?
The canonical SMILES for N-hexylisoquinoline-6-carboxamide is CCCCCCNC(=O)c1ccc2cnccc2c1.
What is the InChIKey of N-hexylisoquinoline-6-carboxamide?
The InChIKey is APXMMHLWDCBBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-2-3-4-5-9-18-16(19)14-6-7-15-12-17-10-8-13(15)11-14/h6-8,10-12H,2-5,9H2,1H3,(H,18,19).
What are the key properties of N-hexylisoquinoline-6-carboxamide?
N-hexylisoquinoline-6-carboxamide has a molecular weight of 256.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexylisoquinoline-6-carboxamide is sourced from PubChem (CID 110485174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).