N-(6-bromohexyl)isoquinoline-1-carboxamide

C16H19BrN2O — CID 107847868

IUPACN-(6-bromohexyl)isoquinoline-1-carboxamide
SMILESO=C(NCCCCCCBr)c1nccc2ccccc12
InChIInChI=1S/C16H19BrN2O/c17-10-5-1-2-6-11-19-16(20)15-14-8-4-3-7-13(14)9-12-18-15/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,19,20)
InChIKeyRMOBTVNKPFPTNH-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.92
Rot. Bonds7

About N-(6-bromohexyl)isoquinoline-1-carboxamide

N-(6-bromohexyl)isoquinoline-1-carboxamide (PubChem CID 107847868) has the molecular formula C16H19BrN2O and a molecular weight of 335.24 g/mol. Its IUPAC name is N-(6-bromohexyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(6-bromohexyl)isoquinoline-1-carboxamide
PubChem CID107847868
Molecular FormulaC16H19BrN2O
Molecular Weight335.24 g/mol
Exact Mass334.07
IUPAC NameN-(6-bromohexyl)isoquinoline-1-carboxamide
SMILESO=C(NCCCCCCBr)c1nccc2ccccc12
InChIInChI=1S/C16H19BrN2O/c17-10-5-1-2-6-11-19-16(20)15-14-8-4-3-7-13(14)9-12-18-15/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,19,20)
InChIKeyRMOBTVNKPFPTNH-UHFFFAOYSA-N
XLogP3.92
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(6-aminohexyl)isoquinoline-1-carboxamide
CID 107843824
N-(4-cyanobutyl)isoquinoline-1-carboxamide
CID 63296934
N-[4-[(2R)-oxolan-2-yl]butyl]isoquinoline-1-carboxamide
CID 126435802
N-(2-pyridin-2-ylethyl)isoquinoline-1-carboxamide
CID 171674202
N-(4-bromo-2-methylbutyl)isoquinoline-1-carboxamide
CID 113276128
N-(4-bromobutyl)-3-methylpyridine-2-carboxamide
CID 106845669
N-[2-(4-fluorophenyl)ethyl]isoquinoline-1-carboxamide
CID 52786806
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
CID 119392304
N-(2-chloropropyl)isoquinoline-1-carboxamide
CID 114296363
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
N-cyanoisoquinoline-1-carboxamide
CID 79195408
N-(2,6-difluorophenyl)isoquinoline-1-carboxamide;hydrochloride
CID 162171577

Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(6-bromohexyl)isoquinoline-1-carboxamide (CID 107847868) is N-(6-bromohexyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(6-bromohexyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(6-bromohexyl)isoquinoline-1-carboxamide is O=C(NCCCCCCBr)c1nccc2ccccc12.
What is the InChIKey of N-(6-bromohexyl)isoquinoline-1-carboxamide?
The InChIKey is RMOBTVNKPFPTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-10-5-1-2-6-11-19-16(20)15-14-8-4-3-7-13(14)9-12-18-15/h3-4,7-9,12H,1-2,5-6,10-11H2,(H,19,20).
What are the key properties of N-(6-bromohexyl)isoquinoline-1-carboxamide?
N-(6-bromohexyl)isoquinoline-1-carboxamide has a molecular weight of 335.24 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 107847868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).