N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide

C16H16N4O — CID 110485164

IUPACN-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2cnccc2c1
InChIInChI=1S/C16H16N4O/c21-16(19-5-1-8-20-9-7-18-12-20)14-2-3-15-11-17-6-4-13(15)10-14/h2-4,6-7,9-12H,1,5,8H2,(H,19,21)
InChIKeySBSPXTPDJGFZDF-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.25
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide

N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide (PubChem CID 110485164) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
PubChem CID110485164
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC NameN-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide
SMILESO=C(NCCCn1ccnc1)c1ccc2cnccc2c1
InChIInChI=1S/C16H16N4O/c21-16(19-5-1-8-20-9-7-18-12-20)14-2-3-15-11-17-6-4-13(15)10-14/h2-4,6-7,9-12H,1,5,8H2,(H,19,21)
InChIKeySBSPXTPDJGFZDF-UHFFFAOYSA-N
XLogP2.25
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-imidazol-1-ylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 17395173
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 17065336
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
N-hexylisoquinoline-6-carboxamide
CID 110485174
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide (CID 110485164) is N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2cnccc2c1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide?
The InChIKey is SBSPXTPDJGFZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c21-16(19-5-1-8-20-9-7-18-12-20)14-2-3-15-11-17-6-4-13(15)10-14/h2-4,6-7,9-12H,1,5,8H2,(H,19,21).
What are the key properties of N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)isoquinoline-6-carboxamide is sourced from PubChem (CID 110485164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).